/GSH GSH-H_cc_008_OptFreq

Title:	/GSH GSH-H_cc_008_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303497
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_cc_008_OptFreq
N	-2.179439	-0.649508	-1.894404
H	-3.070341	-0.824812	-2.337963
C	-1.041443	-0.496472	-2.781242
H	-0.168005	-1.052430	-2.450155
C	-0.622162	0.956402	-2.993517
O	0.351522	1.258228	-3.639718
C	-2.197458	-1.100343	-0.590587
C	-0.901113	-1.115864	0.241966
O	-3.230558	-1.490709	-0.100882
N	-0.034916	0.024494	-0.021917
H	-0.375390	-2.027565	-0.051096
C	-1.250117	-1.200959	1.731109
H	-0.440133	0.931712	0.178013
H	-1.899151	-2.051000	1.921978
H	-0.330911	-1.334520	2.303186
O	-1.397058	1.884196	-2.451502
H	-2.132081	1.448691	-1.993526
H	-1.295455	-0.894390	-3.765467
S	-2.015956	0.315429	2.353045
H	-3.247681	0.048939	1.905545
C	1.311199	0.023534	-0.019959
O	1.918667	1.101545	-0.011749
C	2.036799	-1.305509	-0.046081
H	1.895491	-1.779433	0.929787
H	1.570773	-1.957850	-0.781323
C	3.543276	-1.226299	-0.327979
H	3.891104	-2.245399	-0.493695
H	4.073021	-0.866466	0.557908
C	3.996146	-0.375954	-1.528633
H	4.921125	-0.780783	-1.942796
N	4.273132	1.030208	-1.082722
H	3.405020	1.297694	-0.531133
H	5.103883	1.086051	-0.498969
C	2.958854	-0.337363	-2.652786
O	2.282364	-1.292934	-2.920160
O	2.904567	0.846942	-3.241095
H	2.044059	0.936912	-3.717155
H	4.366331	1.654638	-1.883574

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	1.450840
N1	C7	1.379680
N1	H2	1.010536
C3	C5	1.526991
C3	H18	1.091586
C3	H4	1.087015
C5	O16	1.324781
C5	O6	1.206953
C7	C8	1.540745
C7	O9	1.208094
C8	C12	1.531859
C8	N10	1.456141
C8	H11	1.092460
N10	C21	1.346117
N10	H13	1.013517
C12	S19	1.809073
C12	H15	1.090894
C12	H14	1.086391
O16	H17	0.969363
S19	H20	1.337318
C21	C23	1.514441
C21	O22	1.237414
C23	C26	1.534671
C23	H24	1.094025
C23	H25	1.087800
C26	C29	1.539399
C26	H28	1.093117
C26	H27	1.089500
C29	C34	1.530093
C29	N31	1.500950
C29	H30	1.091331
N31	H32	1.062741
N31	H38	1.019786
N31	H33	1.016874
C34	O36	1.323493
C34	O35	1.200934
O36	H37	0.987523

Total SCF energy

	Value	Units
Total Energy	-1406.23140367	Eh
Nuclear Repulsion	1942.93955787	Eh
Electronic Energy	-3349.17096155	Eh
One Electron Energy	-5768.76105487	Eh
Two Electron Energy	2419.59009332	Eh
Potential Energy	-2806.87147259	Eh
Kinetic Energy	1400.64006891	Eh
Virial Ratio	2.00399199
Dispersion correction	-0.084630431	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.57749	-6.81237	3.76512
y	-6.21293	5.67179	-0.54114
z	3.53649	-3.51727	0.01923
μ [Debye]			9.66864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23140367	Eh
Final Single Point Energy	-1406.32216148
Nuclear Repulsion	1942.93955787	Eh
Zero point vibrational energy	0.3109985	Eh
Dispersion correction	-0.084630431	Eh


Total enthalpy	-1405.98806441	Eh
Final Gibbs free energy	-1406.0521635	Eh

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