/GSH GSH-H_ct_082_OptFreq

Title:	/GSH GSH-H_ct_082_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303051
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_ct_082_OptFreq
N	-0.826271	-2.162989	-1.433812
H	-0.338803	-1.347315	-1.770057
C	-0.677855	-3.427479	-2.147619
H	-1.591795	-4.014509	-2.058737
C	0.516949	-4.156562	-1.525532
O	1.599464	-4.262947	-2.021727
C	-1.237223	-2.152025	-0.153476
C	-0.765404	-0.995516	0.722029
O	-1.794274	-3.122414	0.361863
N	0.008297	0.017376	0.015401
H	-0.086499	-1.510931	1.390680
C	-1.846181	-0.423475	1.644969
H	-0.340460	0.964467	0.071631
H	-1.485437	0.521019	2.053393
H	-2.781783	-0.229912	1.121755
O	0.320831	-4.583694	-0.246776
H	-0.585296	-4.352011	0.061585
H	-0.464059	-3.234831	-3.194777
S	-2.159905	-1.457209	3.103184
H	-2.783282	-2.452556	2.463911
C	1.400453	-0.018773	0.027125
O	2.068360	0.982833	0.030265
C	2.052088	-1.394757	-0.128571
H	1.319677	-2.193973	-0.063702
H	2.408730	-1.406402	-1.160694
C	3.231144	-1.654159	0.820171
H	3.538752	-0.720814	1.291904
H	4.097918	-2.024806	0.268874
C	2.901957	-2.650545	1.932662
H	3.750106	-2.739585	2.613983
N	2.656725	-4.034725	1.374246
H	1.794581	-4.110040	0.800798
H	3.437107	-4.325338	0.783981
C	1.694031	-2.180681	2.742729
O	1.606621	-1.053456	3.130238
O	0.769091	-3.134271	2.897773
H	-0.045617	-2.735867	3.279030
H	2.549112	-4.715121	2.126808

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.459617
N1	C7	1.344716
N1	H2	1.007973
C3	C5	1.531702
C3	H4	1.089858
C3	H18	1.085984
C5	O16	1.362395
C5	O6	1.195561
C7	C8	1.525331
C7	O9	1.231883
C8	C12	1.532034
C8	N10	1.457356
C8	H11	1.083355
N10	C21	1.392675
N10	H13	1.010829
C12	S19	1.814778
C12	H14	1.090420
C12	H15	1.089298
O16	H17	0.984799
S19	H20	1.337155
C21	C23	1.530425
C21	O22	1.203879
C23	C26	1.535439
C23	H25	1.092065
C23	H24	1.085993
C26	C29	1.529309
C26	H28	1.092064
C26	H27	1.090086
C29	C34	1.528419
C29	N31	1.512588
C29	H30	1.091551
N31	H32	1.038175
N31	H33	1.020718
N31	H38	1.020230
C34	O36	1.337493
C34	O35	1.195174
O36	H37	0.983784

Total SCF energy

	Value	Units
Total Energy	-1406.20489988	Eh
Nuclear Repulsion	2000.05170702	Eh
Electronic Energy	-3406.25660690	Eh
One Electron Energy	-5881.61337500	Eh
Two Electron Energy	2475.35676810	Eh
Potential Energy	-2806.83562319	Eh
Kinetic Energy	1400.63072331	Eh
Virial Ratio	2.00397976
Dispersion correction	-0.088048819	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.64570	-3.41574	1.22996
y	-2.79913	0.64009	-2.15904
z	-2.82444	2.73568	-0.08875
μ [Debye]			6.31991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20489988	Eh
Final Single Point Energy	-1406.30019525
Nuclear Repulsion	2000.05170702	Eh
Zero point vibrational energy	0.31187668	Eh
Dispersion correction	-0.088048819	Eh


Total enthalpy	-1405.96440377	Eh
Final Gibbs free energy	-1406.02820852	Eh

Report data

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