S3

JOB |

Atomic coordinates [Å]

52
S3
O	-3.828135	2.212915	-0.875149
C	-2.929914	1.610901	-0.363774
O	-2.601183	0.335226	-0.642198
N	-3.545500	-0.381592	-1.368847
C	-3.165959	-1.591732	-1.557626
C	-4.173036	-2.490274	-2.175301
C	-5.539635	-2.239298	-1.992603
C	-6.489666	-3.076069	-2.565810
C	-6.087199	-4.170761	-3.331224
C	-4.730415	-4.425432	-3.518325
C	-3.776187	-3.593139	-2.939473
C	-1.834135	-2.134662	-1.174296
C	-0.654963	-1.504427	-1.587854
C	0.581918	-2.022568	-1.219740
C	0.653648	-3.167006	-0.425807
C	-0.516764	-3.799053	-0.013150
C	-1.755664	-3.292458	-0.395261
C	-1.968954	2.165705	0.702878
C	-0.532281	1.730989	0.461037
C	-2.113844	3.670404	0.783944
O	-2.426177	1.711872	2.006953
N	-2.429567	0.360170	2.180799
C	-3.594390	-0.314805	2.024210
C	-3.541410	-1.785772	2.302529
C	-4.573172	-2.561422	1.766120
C	-4.587526	-3.939177	1.951288
C	-3.572243	-4.553222	2.683746
C	-2.548827	-3.783750	3.233661
C	-2.532449	-2.404485	3.046411
O	-4.608392	0.233575	1.622109
H	-5.843858	-1.386985	-1.384058
H	-7.551957	-2.878167	-2.408357
H	-6.834370	-4.829867	-3.778622
H	-4.410657	-5.279733	-4.118478
H	-2.715011	-3.798223	-3.088447
H	-0.708836	-0.604774	-2.202071
H	1.496720	-1.527325	-1.551804
H	1.625944	-3.567744	-0.130974
H	-0.469214	-4.693475	0.611208
H	-2.669942	-3.789212	-0.069389
H	-0.188858	2.086856	-0.520735
H	-0.433999	0.638768	0.477736
H	0.112106	2.167148	1.237332
H	-1.790951	4.132991	-0.158050
H	-1.487249	4.050885	1.601485
H	-3.160039	3.943157	0.969880
H	-1.565238	-0.042553	2.525844
H	-5.357438	-2.064955	1.194213
H	-5.391998	-4.537450	1.518618
H	-3.580082	-5.635421	2.830437
H	-1.757406	-4.259567	3.816054
H	-1.729088	-1.822392	3.501780

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	1.196130
C2	C18	1.539155
C2	O3	1.346451
O3	N4	1.390533
N4	C5	1.282235
C5	C12	1.488446
C5	C6	1.484286
C6	C7	1.401414
C6	C11	1.399199
C7	C8	1.389716
C7	H31	1.090558
C8	C9	1.395059
C8	H32	1.091979
C9	C10	1.393100
C9	H33	1.092177
C10	C11	1.392240
C10	H34	1.091906
C11	H35	1.091030
C12	C13	1.399526
C12	C17	1.397693
C13	C14	1.390630
C13	H36	1.090661
C14	C15	1.394709
C14	H37	1.091968
C15	C16	1.392707
C15	H38	1.092189
C16	C17	1.391948
C16	H39	1.091822
C17	H40	1.090349
C18	C19	1.520360
C18	C20	1.513831
C18	O21	1.454520
C19	H41	1.099298
C19	H43	1.099137
C19	H42	1.096761
C20	H45	1.098071
C20	H44	1.097998
C20	H46	1.097037
O21	N22	1.362840
N22	C23	1.355332
N22	H47	1.014054
C23	C24	1.498003
C23	O30	1.220904
C24	C29	1.397916
C24	C25	1.397820
C25	C26	1.390217
C25	H48	1.090243
C26	C27	1.394398
C26	H49	1.091929
C27	C28	1.393511
C27	H50	1.092124
C28	C29	1.392014
C28	H51	1.091756
C29	H52	1.091596

Solvation input


CPCM Dielectric	-0.04070347Eh
Parameters:
Epsilon	20.7000
Refrac	1.3590
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1336.40757730	Eh
Nuclear Repulsion	3009.00355545	Eh
Electronic Energy	-4345.41113275	Eh
One Electron Energy	-7804.53432011	Eh
Two Electron Energy	3459.12318736	Eh
Potential Energy	-2659.58084843	Eh
Kinetic Energy	1323.17327113	Eh
Virial Ratio	2.01000194
Dispersion correction	-0.066497173	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19012	-7.01742	3.17270
y	-4.01950	1.20259	-2.81690
z	1.14663	-0.68866	0.45798
μ [Debye]			10.84688

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-1336.4075773	Eh
Final Single Point Energy	-1336.5623545
CPCM Dielectric	-0.04070347	Eh
Nuclear Repulsion	3009.00355545	Eh
Zero point vibrational energy	0.41782278	Eh
<S^2>	-0	(expected value: 0)
Dispersion correction	-0.066497173	Eh


Total enthalpy	-1336.11731455	Eh
Final Gibbs free energy	-1336.19678032	Eh

JOB |

Atomic coordinates [Å]

52
S3
O	-3.828135	2.212915	-0.875149
C	-2.929914	1.610901	-0.363774
O	-2.601183	0.335226	-0.642198
N	-3.545500	-0.381592	-1.368847
C	-3.165959	-1.591732	-1.557626
C	-4.173036	-2.490274	-2.175301
C	-5.539635	-2.239298	-1.992603
C	-6.489666	-3.076069	-2.565810
C	-6.087199	-4.170761	-3.331224
C	-4.730415	-4.425432	-3.518325
C	-3.776187	-3.593139	-2.939473
C	-1.834135	-2.134662	-1.174296
C	-0.654963	-1.504427	-1.587854
C	0.581918	-2.022568	-1.219740
C	0.653648	-3.167006	-0.425807
C	-0.516764	-3.799053	-0.013150
C	-1.755664	-3.292458	-0.395261
C	-1.968954	2.165705	0.702878
C	-0.532281	1.730989	0.461037
C	-2.113844	3.670404	0.783944
O	-2.426177	1.711872	2.006953
N	-2.429567	0.360170	2.180799
C	-3.594390	-0.314805	2.024210
C	-3.541410	-1.785772	2.302529
C	-4.573172	-2.561422	1.766120
C	-4.587526	-3.939177	1.951288
C	-3.572243	-4.553222	2.683746
C	-2.548827	-3.783750	3.233661
C	-2.532449	-2.404485	3.046411
O	-4.608392	0.233575	1.622109
H	-5.843858	-1.386985	-1.384058
H	-7.551957	-2.878167	-2.408357
H	-6.834370	-4.829867	-3.778622
H	-4.410657	-5.279733	-4.118478
H	-2.715011	-3.798223	-3.088447
H	-0.708836	-0.604774	-2.202071
H	1.496720	-1.527325	-1.551804
H	1.625944	-3.567744	-0.130974
H	-0.469214	-4.693475	0.611208
H	-2.669942	-3.789212	-0.069389
H	-0.188858	2.086856	-0.520735
H	-0.433999	0.638768	0.477736
H	0.112106	2.167148	1.237332
H	-1.790951	4.132991	-0.158050
H	-1.487249	4.050885	1.601485
H	-3.160039	3.943157	0.969880
H	-1.565238	-0.042553	2.525844
H	-5.357438	-2.064955	1.194213
H	-5.391998	-4.537450	1.518618
H	-3.580082	-5.635421	2.830437
H	-1.757406	-4.259567	3.816054
H	-1.729088	-1.822392	3.501780

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	1.196130
C2	C18	1.539155
C2	O3	1.346451
O3	N4	1.390533
N4	C5	1.282235
C5	C12	1.488446
C5	C6	1.484286
C6	C7	1.401414
C6	C11	1.399199
C7	C8	1.389716
C7	H31	1.090558
C8	C9	1.395059
C8	H32	1.091979
C9	C10	1.393100
C9	H33	1.092177
C10	C11	1.392240
C10	H34	1.091906
C11	H35	1.091030
C12	C13	1.399526
C12	C17	1.397693
C13	C14	1.390630
C13	H36	1.090661
C14	C15	1.394709
C14	H37	1.091968
C15	C16	1.392707
C15	H38	1.092189
C16	C17	1.391948
C16	H39	1.091822
C17	H40	1.090349
C18	C19	1.520360
C18	C20	1.513831
C18	O21	1.454520
C19	H41	1.099298
C19	H43	1.099137
C19	H42	1.096761
C20	H45	1.098071
C20	H44	1.097998
C20	H46	1.097037
O21	N22	1.362840
N22	C23	1.355332
N22	H47	1.014054
C23	C24	1.498003
C23	O30	1.220904
C24	C29	1.397916
C24	C25	1.397820
C25	C26	1.390217
C25	H48	1.090243
C26	C27	1.394398
C26	H49	1.091929
C27	C28	1.393511
C27	H50	1.092124
C28	C29	1.392014
C28	H51	1.091756
C29	H52	1.091596

Solvation input


CPCM Dielectric	-0.04236563Eh
Parameters:
Epsilon	20.7000
Refrac	1.3590
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1337.98332726	Eh
Nuclear Repulsion	3002.62894053	Eh
Electronic Energy	-4340.61226779	Eh
One Electron Energy	-7793.34135612	Eh
Two Electron Energy	3452.72908833	Eh
Potential Energy	-2669.76215486	Eh
Kinetic Energy	1331.77882760	Eh
Virial Ratio	2.00465881
Dispersion correction	-0.066497173	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19012	-6.77277	3.41735
y	-4.01950	1.02320	-2.99629
z	1.14663	-0.63397	0.51267
μ [Debye]			11.62546

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-1337.98332726	Eh
Final Single Point Energy	-1338.04982443
CPCM Dielectric	-0.04236563	Eh
Nuclear Repulsion	3002.62894053	Eh
<S^2>	0	(expected value: 0)
Dispersion correction	-0.066497173	Eh

Report data

This HTML file

Title:	S3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/237121
Program:	Orca 5.0.3 - RELEASE
Author:	Katzenburg, Felix
Formula:	C24H22N2O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( CAM-B3LYP D3 )
Calculation type:	Single point
Method:	DFT ( CAM-B3LYP D3 )
Calculation type:	Geometry optimization
Method:	DFT ( CAM-B3LYP D3 )
Calculation type:	Single point
Method:	DFT ( CAM-B3LYP 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