S2_trip

JOB |

Atomic coordinates [Å]

53
S2_trip
O	-3.485827	10.220902	4.193288
C	-2.527969	9.546768	4.421123
O	-2.458885	8.655026	5.447883
N	-3.399108	8.810352	6.431241
C	-3.410618	7.636361	7.214813
C	-4.535275	6.750155	6.995075
C	-5.020789	5.889071	8.002073
C	-6.121903	5.073808	7.771131
C	-6.775241	5.098098	6.538926
C	-6.321817	5.961431	5.539113
C	-5.224661	6.779575	5.762183
C	-2.306820	7.456060	8.129982
C	-1.946029	6.184707	8.630418
C	-0.822631	6.028203	9.430358
C	-0.024634	7.125603	9.757511
C	-0.359091	8.388019	9.263063
C	-1.477190	8.553676	8.458687
C	-1.198103	9.594519	3.670112
C	-1.408328	10.074174	2.245407
C	-0.265241	10.507598	4.460393
O	-0.539341	8.326066	3.708702
N	-1.217495	7.333898	3.002197
S	-1.217892	5.854611	3.854667
C	0.365940	5.747270	4.636871
C	0.551557	6.362364	5.873756
C	1.805116	6.288459	6.470598
C	2.843513	5.607243	5.835532
C	2.637768	4.993265	4.600791
C	1.390233	5.063181	3.987678
O	-2.234617	5.914740	4.890056
O	-1.323243	4.869470	2.783954
H	-4.550582	5.884618	8.985176
H	-6.481857	4.419593	8.568270
H	-7.640453	4.456011	6.361514
H	-6.830217	5.993917	4.572993
H	-4.878643	7.440688	4.967602
H	-2.523413	5.306781	8.344443
H	-0.554931	5.032043	9.789184
H	0.859700	6.996121	10.384671
H	0.261790	9.252864	9.506545
H	-1.724154	9.544999	8.075692
H	-1.865597	11.071230	2.250217
H	-2.068720	9.393025	1.692896
H	-0.436956	10.128994	1.735109
H	-0.684514	11.520924	4.514784
H	0.708069	10.548300	3.952976
H	-0.122355	10.120846	5.478606
H	-0.721531	7.166655	2.120509
H	-0.271851	6.884835	6.359247
H	1.967455	6.764206	7.439202
H	3.824985	5.551946	6.311110
H	3.451935	4.454563	4.112468
H	1.205581	4.587408	3.023673

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

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.193255
C2	C18	1.528019
C2	O3	1.361695
O3	N4	1.369357
N4	C5	1.411514
C5	C6	1.448620
C5	C12	1.445134
C6	C11	1.412849
C6	C7	1.411111
C7	C8	1.389403
C7	H32	1.089773
C8	C9	1.394908
C8	H33	1.092243
C9	C10	1.396626
C9	H34	1.091944
C10	C11	1.386676
C10	H35	1.092206
C11	H36	1.090027
C12	C17	1.414600
C12	C13	1.413133
C13	C14	1.387956
C13	H37	1.088994
C14	C15	1.395749
C14	H38	1.092133
C15	C16	1.396436
C15	H39	1.091852
C16	C17	1.387303
C16	H40	1.092123
C17	H41	1.091053
C18	C20	1.525939
C18	C19	1.517909
C18	O21	1.429836
C19	H44	1.098623
C19	H43	1.097884
C19	H42	1.096922
C20	H47	1.098522
C20	H46	1.098390
C20	H45	1.097988
O21	N22	1.394073
N22	S23	1.707336
N22	H48	1.025341
S23	C24	1.769714
S23	O31	1.458776
S23	O30	1.452369
C24	C25	1.393800
C24	C29	1.392338
C25	C26	1.390357
C25	H49	1.089348
C26	C27	1.394859
C26	H50	1.091276
C27	C28	1.394233
C27	H51	1.092025
C28	C29	1.391812
C28	H52	1.091571
C29	H53	1.090762

Solvation input


CPCM Dielectric	-0.03324621Eh
Parameters:
Epsilon	20.7000
Refrac	1.3590
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
N	1.8600
S	2.1600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1771.43179280	Eh
Nuclear Repulsion	3418.19132050	Eh
Electronic Energy	-5189.62311330	Eh
One Electron Energy	-9222.10426764	Eh
Two Electron Energy	4032.48115434	Eh
Potential Energy	-3528.97738771	Eh
Kinetic Energy	1757.54559492	Eh
Virial Ratio	2.00790090
Dispersion correction	-0.068795530	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.20526	-5.85134	3.35392
y	5.90286	-5.48267	0.42019
z	3.06445	-2.86219	0.20226
μ [Debye]			8.60699

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-1771.4317928	Eh
Final Single Point Energy	-1771.55205428
CPCM Dielectric	-0.03324621	Eh
Nuclear Repulsion	3418.1913205	Eh
Zero point vibrational energy	0.41481963	Eh
<S^2>	2.058	(expected value: 2)
Dispersion correction	-0.068795530	Eh


Total enthalpy	-1771.10823822	Eh
Final Gibbs free energy	-1771.19274437	Eh

JOB |

Atomic coordinates [Å]

53
S2_trip
O	-3.485827	10.220902	4.193288
C	-2.527969	9.546768	4.421123
O	-2.458885	8.655026	5.447883
N	-3.399108	8.810352	6.431241
C	-3.410618	7.636361	7.214813
C	-4.535275	6.750155	6.995075
C	-5.020789	5.889071	8.002073
C	-6.121903	5.073808	7.771131
C	-6.775241	5.098098	6.538926
C	-6.321817	5.961431	5.539113
C	-5.224661	6.779575	5.762183
C	-2.306820	7.456060	8.129982
C	-1.946029	6.184707	8.630418
C	-0.822631	6.028203	9.430358
C	-0.024634	7.125603	9.757511
C	-0.359091	8.388019	9.263063
C	-1.477190	8.553676	8.458687
C	-1.198103	9.594519	3.670112
C	-1.408328	10.074174	2.245407
C	-0.265241	10.507598	4.460393
O	-0.539341	8.326066	3.708702
N	-1.217495	7.333898	3.002197
S	-1.217892	5.854611	3.854667
C	0.365940	5.747270	4.636871
C	0.551557	6.362364	5.873756
C	1.805116	6.288459	6.470598
C	2.843513	5.607243	5.835532
C	2.637768	4.993265	4.600791
C	1.390233	5.063181	3.987678
O	-2.234617	5.914740	4.890056
O	-1.323243	4.869470	2.783954
H	-4.550582	5.884618	8.985176
H	-6.481857	4.419593	8.568270
H	-7.640453	4.456011	6.361514
H	-6.830217	5.993917	4.572993
H	-4.878643	7.440688	4.967602
H	-2.523413	5.306781	8.344443
H	-0.554931	5.032043	9.789184
H	0.859700	6.996121	10.384671
H	0.261790	9.252864	9.506545
H	-1.724154	9.544999	8.075692
H	-1.865597	11.071230	2.250217
H	-2.068720	9.393025	1.692896
H	-0.436956	10.128994	1.735109
H	-0.684514	11.520924	4.514784
H	0.708069	10.548300	3.952976
H	-0.122355	10.120846	5.478606
H	-0.721531	7.166655	2.120509
H	-0.271851	6.884835	6.359247
H	1.967455	6.764206	7.439202
H	3.824985	5.551946	6.311110
H	3.451935	4.454563	4.112468
H	1.205581	4.587408	3.023673

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

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.193255
C2	C18	1.528019
C2	O3	1.361695
O3	N4	1.369357
N4	C5	1.411514
C5	C6	1.448620
C5	C12	1.445134
C6	C11	1.412849
C6	C7	1.411111
C7	C8	1.389403
C7	H32	1.089773
C8	C9	1.394908
C8	H33	1.092243
C9	C10	1.396626
C9	H34	1.091944
C10	C11	1.386676
C10	H35	1.092206
C11	H36	1.090027
C12	C17	1.414600
C12	C13	1.413133
C13	C14	1.387956
C13	H37	1.088994
C14	C15	1.395749
C14	H38	1.092133
C15	C16	1.396436
C15	H39	1.091852
C16	C17	1.387303
C16	H40	1.092123
C17	H41	1.091053
C18	C20	1.525939
C18	C19	1.517909
C18	O21	1.429836
C19	H44	1.098623
C19	H43	1.097884
C19	H42	1.096922
C20	H47	1.098522
C20	H46	1.098390
C20	H45	1.097988
O21	N22	1.394073
N22	S23	1.707336
N22	H48	1.025341
S23	C24	1.769714
S23	O31	1.458776
S23	O30	1.452369
C24	C25	1.393800
C24	C29	1.392338
C25	C26	1.390357
C25	H49	1.089348
C26	C27	1.394859
C26	H50	1.091276
C27	C28	1.394233
C27	H51	1.092025
C28	C29	1.391812
C28	H52	1.091571
C29	H53	1.090762

Solvation input


CPCM Dielectric	-0.03414861Eh
Parameters:
Epsilon	20.7000
Refrac	1.3590
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
N	1.8600
S	2.1600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1773.22028388	Eh
Nuclear Repulsion	3453.28060010	Eh
Electronic Energy	-5226.50088398	Eh
One Electron Energy	-9294.84422527	Eh
Two Electron Energy	4068.34334129	Eh
Potential Energy	-3539.26914798	Eh
Kinetic Energy	1766.04886409	Eh
Virial Ratio	2.00406071
Dispersion correction	-0.068795530	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.20526	-5.59431	3.61095
y	5.90286	-5.47020	0.43266
z	3.06445	-2.79133	0.27312
μ [Debye]			9.26998

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-1773.22028388	Eh
Final Single Point Energy	-1773.28907941
CPCM Dielectric	-0.03414861	Eh
Nuclear Repulsion	3453.2806001	Eh
<S^2>	2.057	(expected value: 2)
Dispersion correction	-0.068795530	Eh

Report data

This HTML file

Title:	S2_trip
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/237122
Program:	Orca 5.0.3 - RELEASE
Author:	Katzenburg, Felix
Formula:	C23H22N2O5S
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