S6

JOB |

Atomic coordinates [Å]

61
S6
O	-6.550914	-1.114807	2.217539
C	-5.393497	-0.880204	2.022124
O	-4.928566	0.010036	1.128580
N	-5.869681	0.461170	0.213268
C	-5.373338	1.313405	-0.604524
C	-3.991089	1.857419	-0.522013
C	-3.551788	2.512777	0.631830
C	-2.257504	3.020514	0.697916
C	-1.391450	2.868782	-0.383620
C	-1.826443	2.216248	-1.535797
C	-3.123450	1.718421	-1.608398
C	-6.276412	1.756929	-1.699063
C	-7.414429	1.004932	-2.024296
C	-8.268846	1.422960	-3.035900
C	-7.995265	2.591431	-3.747974
C	-6.867588	3.344066	-3.432190
C	-6.013679	2.931963	-2.411820
C	-4.215181	-1.528596	2.764207
C	-3.428487	-0.477929	3.532146
C	-4.722841	-2.645182	3.659685
O	-3.285004	-2.047517	1.797296
N	-3.922054	-2.775395	0.819300
C	-3.668779	-2.377120	-0.474670
O	-4.083721	-3.330997	-1.310645
C	-4.134647	-2.980208	-2.706279
C	-5.434972	-2.289466	-3.060919
Si	-5.515751	-1.656729	-4.849326
C	-4.616387	-0.007662	-4.946755
C	-4.689350	-2.902573	-5.992873
C	-7.316041	-1.449287	-5.341243
O	-3.186836	-1.322651	-0.803401
H	-4.227902	2.626547	1.480899
H	-1.923050	3.536080	1.600610
H	-0.374128	3.262468	-0.328949
H	-1.150952	2.093685	-2.385015
H	-3.461539	1.201527	-2.507013
H	-7.615764	0.084670	-1.476161
H	-9.152041	0.828390	-3.277994
H	-8.662949	2.912826	-4.550195
H	-6.649124	4.261983	-3.981664
H	-5.138573	3.534213	-2.166211
H	-4.065443	-0.005577	4.292412
H	-3.051988	0.291929	2.846420
H	-2.577062	-0.958029	4.034094
H	-5.404865	-2.246476	4.421794
H	-3.868947	-3.122183	4.159813
H	-5.269705	-3.399449	3.078017
H	-3.938840	-3.779297	0.995101
H	-4.026720	-3.934667	-3.236155
H	-3.262411	-2.352479	-2.933571
H	-6.277931	-2.975950	-2.878125
H	-5.581792	-1.419068	-2.400358
H	-3.577088	-0.104391	-4.595130
H	-5.118131	0.748097	-4.322745
H	-4.588773	0.368456	-5.981531
H	-3.620810	-3.020552	-5.753461
H	-4.764647	-2.575038	-7.041854
H	-5.166229	-3.892326	-5.912552
H	-7.834624	-0.757321	-4.662141
H	-7.841851	-2.416619	-5.313514
H	-7.397181	-1.046002	-6.363092

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.197013
C2	C18	1.536076
C2	O3	1.344288
O3	N4	1.388170
N4	C5	1.281189
C5	C6	1.487740
C5	C12	1.486698
C6	C7	1.397796
C6	C11	1.397265
C7	C8	1.391882
C7	H32	1.091326
C8	C9	1.393841
C8	H33	1.092028
C9	C10	1.393747
C9	H34	1.092210
C10	C11	1.391161
C10	H35	1.092008
C11	H36	1.090409
C12	C13	1.402269
C12	C17	1.399198
C13	C14	1.388567
C13	H37	1.089894
C14	C15	1.395428
C14	H38	1.091859
C15	C16	1.392061
C15	H39	1.092088
C16	C17	1.392891
C16	H40	1.091888
C17	H41	1.090339
C18	C19	1.520697
C18	C20	1.518672
C18	O21	1.438550
C19	H44	1.098805
C19	H42	1.098560
C19	H43	1.097567
C20	H46	1.098541
C20	H47	1.098324
C20	H45	1.097695
O21	N22	1.375542
N22	C23	1.377363
N22	H48	1.019317
C23	O24	1.334508
C23	O31	1.205088
O24	C25	1.439945
C25	C26	1.514510
C25	H50	1.098408
C25	H49	1.097000
C26	Si27	1.898758
C26	H52	1.102492
C26	H51	1.102386
Si27	C29	1.882224
Si27	C28	1.880896
Si27	C30	1.877780
C28	H53	1.101426
C28	H55	1.101358
C28	H54	1.101048
C29	H58	1.101579
C29	H57	1.101503
C29	H56	1.101370
C30	H61	1.101543
C30	H60	1.101352
C30	H59	1.099511

Solvation input


CPCM Dielectric	-0.03142275Eh
Parameters:
Epsilon	20.7000
Refrac	1.3590
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
N	1.8600
Si	2.5200
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1667.82737567	Eh
Nuclear Repulsion	3370.20347633	Eh
Electronic Energy	-5038.03085200	Eh
One Electron Energy	-8985.99356473	Eh
Two Electron Energy	3947.96271273	Eh
Potential Energy	-3320.54919006	Eh
Kinetic Energy	1652.72181439	Eh
Virial Ratio	2.00913981
Dispersion correction	-0.072154780	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67091	1.25101	0.58010
y	-6.19607	6.16692	-0.02914
z	-20.11270	19.28937	-0.82334
μ [Debye]			2.56111

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-1667.82737567	Eh
CPCM Dielectric	-0.03142275	Eh
Nuclear Repulsion	3370.20347633	Eh
Zero point vibrational energy	0.4988571	Eh
<S^2>	-0	(expected value: 0)
Dispersion correction	-0.072154780	Eh

JOB |

Atomic coordinates [Å]

61
S6
O	-6.550914	-1.114807	2.217539
C	-5.393497	-0.880204	2.022124
O	-4.928566	0.010036	1.128580
N	-5.869681	0.461170	0.213268
C	-5.373338	1.313405	-0.604524
C	-3.991089	1.857419	-0.522013
C	-3.551788	2.512777	0.631830
C	-2.257504	3.020514	0.697916
C	-1.391450	2.868782	-0.383620
C	-1.826443	2.216248	-1.535797
C	-3.123450	1.718421	-1.608398
C	-6.276412	1.756929	-1.699063
C	-7.414429	1.004932	-2.024296
C	-8.268846	1.422960	-3.035900
C	-7.995265	2.591431	-3.747974
C	-6.867588	3.344066	-3.432190
C	-6.013679	2.931963	-2.411820
C	-4.215181	-1.528596	2.764207
C	-3.428487	-0.477929	3.532146
C	-4.722841	-2.645182	3.659685
O	-3.285004	-2.047517	1.797296
N	-3.922054	-2.775395	0.819300
C	-3.668779	-2.377120	-0.474670
O	-4.083721	-3.330997	-1.310645
C	-4.134647	-2.980208	-2.706279
C	-5.434972	-2.289466	-3.060919
Si	-5.515751	-1.656729	-4.849326
C	-4.616387	-0.007662	-4.946755
C	-4.689350	-2.902573	-5.992873
C	-7.316041	-1.449287	-5.341243
O	-3.186836	-1.322651	-0.803401
H	-4.227902	2.626547	1.480899
H	-1.923050	3.536080	1.600610
H	-0.374128	3.262468	-0.328949
H	-1.150952	2.093685	-2.385015
H	-3.461539	1.201527	-2.507013
H	-7.615764	0.084670	-1.476161
H	-9.152041	0.828390	-3.277994
H	-8.662949	2.912826	-4.550195
H	-6.649124	4.261983	-3.981664
H	-5.138573	3.534213	-2.166211
H	-4.065443	-0.005577	4.292412
H	-3.051988	0.291929	2.846420
H	-2.577062	-0.958029	4.034094
H	-5.404865	-2.246476	4.421794
H	-3.868947	-3.122183	4.159813
H	-5.269705	-3.399449	3.078017
H	-3.938840	-3.779297	0.995101
H	-4.026720	-3.934667	-3.236155
H	-3.262411	-2.352479	-2.933571
H	-6.277931	-2.975950	-2.878125
H	-5.581792	-1.419068	-2.400358
H	-3.577088	-0.104391	-4.595130
H	-5.118131	0.748097	-4.322745
H	-4.588773	0.368456	-5.981531
H	-3.620810	-3.020552	-5.753461
H	-4.764647	-2.575038	-7.041854
H	-5.166229	-3.892326	-5.912552
H	-7.834624	-0.757321	-4.662141
H	-7.841851	-2.416619	-5.313514
H	-7.397181	-1.046002	-6.363092

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.197013
C2	C18	1.536076
C2	O3	1.344288
O3	N4	1.388170
N4	C5	1.281189
C5	C6	1.487740
C5	C12	1.486698
C6	C7	1.397796
C6	C11	1.397265
C7	C8	1.391882
C7	H32	1.091326
C8	C9	1.393841
C8	H33	1.092028
C9	C10	1.393747
C9	H34	1.092210
C10	C11	1.391161
C10	H35	1.092008
C11	H36	1.090409
C12	C13	1.402269
C12	C17	1.399198
C13	C14	1.388567
C13	H37	1.089894
C14	C15	1.395428
C14	H38	1.091859
C15	C16	1.392061
C15	H39	1.092088
C16	C17	1.392891
C16	H40	1.091888
C17	H41	1.090339
C18	C19	1.520697
C18	C20	1.518672
C18	O21	1.438550
C19	H44	1.098805
C19	H42	1.098560
C19	H43	1.097567
C20	H46	1.098541
C20	H47	1.098324
C20	H45	1.097695
O21	N22	1.375542
N22	C23	1.377363
N22	H48	1.019317
C23	O24	1.334508
C23	O31	1.205088
O24	C25	1.439945
C25	C26	1.514510
C25	H50	1.098408
C25	H49	1.097000
C26	Si27	1.898758
C26	H52	1.102492
C26	H51	1.102386
Si27	C29	1.882224
Si27	C28	1.880896
Si27	C30	1.877780
C28	H53	1.101426
C28	H55	1.101358
C28	H54	1.101048
C29	H58	1.101579
C29	H57	1.101503
C29	H56	1.101370
C30	H61	1.101543
C30	H60	1.101352
C30	H59	1.099511

Solvation input


CPCM Dielectric	-0.03226169Eh
Parameters:
Epsilon	20.7000
Refrac	1.3590
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
N	1.8600
Si	2.5200
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1669.49677499	Eh
Nuclear Repulsion	3483.72333784	Eh
Electronic Energy	-5153.22011283	Eh
One Electron Energy	-9215.35889068	Eh
Two Electron Energy	4062.13877786	Eh
Potential Energy	-3331.83421504	Eh
Kinetic Energy	1662.33744005	Eh
Virial Ratio	2.00430679
Dispersion correction	-0.072154780	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67091	1.37738	0.70647
y	-6.19607	6.13227	-0.06379
z	-20.11270	19.26086	-0.85185
μ [Debye]			2.81762

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.49677499	Eh
CPCM Dielectric	-0.03226169	Eh
Nuclear Repulsion	3483.72333784	Eh
<S^2>	0	(expected value: 0)
Dispersion correction	-0.072154780	Eh

Report data

This HTML file

Title:	S6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/237115
Program:	Orca 5.0.3 - RELEASE
Author:	Katzenburg, Felix
Formula:	C23H30N2O5Si
Calculation type:	Geometry optimization Minimum
Method:	UKS ( D3 )
Calculation type:	Single point
Method:	UKS ( D3 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Spin UP orbitals

Spin DOWN orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Spin UP orbitals

Spin DOWN orbitals

Final results