/GSH GSH-H_cc_288_OptFreq

Title:	/GSH GSH-H_cc_288_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303219
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_288_OptFreq
N	-2.011035	-3.575728	-1.026003
H	-2.313661	-4.172956	-1.780091
C	-2.059212	-4.106547	0.307734
H	-2.335869	-3.336962	1.036389
C	-0.742519	-4.723024	0.785501
O	0.318388	-4.498357	0.263342
C	-1.338165	-2.468694	-1.450356
C	-0.789351	-1.506327	-0.386728
O	-1.221919	-2.197671	-2.624992
N	0.355982	-0.846706	-0.979550
H	-0.468456	-2.054151	0.494347
C	-1.894230	-0.514211	-0.004201
H	0.246076	-0.621579	-1.961597
H	-2.061544	0.169506	-0.835660
H	-2.822385	-1.051933	0.193016
O	-0.810997	-5.494355	1.872292
H	-1.715865	-5.623857	2.177237
H	-2.849171	-4.859010	0.349023
S	-1.366522	0.387389	1.475168
H	-2.300799	1.342680	1.442971
C	1.597477	-0.736545	-0.503193
O	2.491350	-0.260641	-1.223169
C	1.882100	-1.176264	0.918353
H	1.391610	-0.459919	1.581990
H	1.413095	-2.140893	1.108568
C	3.367509	-1.252789	1.282021
H	3.435604	-1.575309	2.320602
H	3.825791	-0.262825	1.228569
C	4.210707	-2.229497	0.443844
H	5.095082	-2.534082	1.004848
N	4.652724	-1.593859	-0.835600
H	4.706859	-2.312340	-1.562993
H	3.867475	-0.910549	-1.109336
C	3.429010	-3.478614	0.043045
O	3.287475	-3.798734	-1.108266
O	2.926053	-4.097568	1.096825
H	2.229655	-4.715803	0.803439
H	5.540394	-1.109273	-0.743541

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	1.436295
N1	C7	1.363215
N1	H2	1.008421
C3	C5	1.530355
C3	H4	1.095326
C3	H18	1.091760
C5	O16	1.334449
C5	O6	1.203598
C7	C8	1.535790
C7	O9	1.211089
C8	C12	1.533421
C8	N10	1.448560
C8	H11	1.085992
N10	C21	1.334302
N10	H13	1.013498
C12	S19	1.811047
C12	H15	1.090647
C12	H14	1.089398
O16	H17	0.963612
S19	H20	1.336597
C21	C23	1.514977
C21	O22	1.242521
C23	C26	1.531192
C23	H24	1.092769
C23	H25	1.089338
C26	C29	1.538662
C26	H28	1.092203
C26	H27	1.089636
C29	C34	1.527083
C29	N31	1.495457
C29	H30	1.090695
N31	H33	1.076318
N31	H32	1.023839
N31	H38	1.015508
C34	O36	1.321560
C34	O35	1.203340
O36	H37	0.976350

Total SCF energy

	Value	Units
Total Energy	-1406.21424970	Eh
Nuclear Repulsion	1878.15114175	Eh
Electronic Energy	-3284.36539145	Eh
One Electron Energy	-5640.69258500	Eh
Two Electron Energy	2356.32719355	Eh
Potential Energy	-2806.83535121	Eh
Kinetic Energy	1400.62110151	Eh
Virial Ratio	2.00399333
Dispersion correction	-0.081951101	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.18088	-1.13436	1.04652
y	4.20288	-4.50992	-0.30704
z	5.14585	-3.58632	1.55953
μ [Debye]			4.83717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2142497	Eh
Final Single Point Energy	-1406.32731113
Nuclear Repulsion	1878.15114175	Eh
Zero point vibrational energy	0.30982547	Eh
Dispersion correction	-0.081951101	Eh


Total enthalpy	-1405.96594043	Eh
Final Gibbs free energy	-1406.03208186	Eh

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