/GSH GSH-H_cc_358_OptFreq

Title:	/GSH GSH-H_cc_358_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303154
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_358_OptFreq
N	-2.076765	-1.319680	-1.721825
H	-2.778596	-1.879061	-2.183103
C	-1.752444	-0.067465	-2.366333
H	-0.676703	0.113657	-2.395287
C	-2.385753	1.142429	-1.700803
O	-2.638697	1.215989	-0.524422
C	-1.883872	-1.752828	-0.445921
C	-0.908170	-1.102707	0.539077
O	-2.464436	-2.743517	-0.037417
N	-0.036676	-0.044446	0.063230
H	-0.281017	-1.939736	0.827221
C	-1.701676	-0.671430	1.795719
H	-0.418420	0.889682	0.108225
H	-1.260209	0.234928	2.209248
H	-2.736077	-0.451596	1.547091
O	-2.576769	2.136263	-2.569317
H	-2.935767	2.896877	-2.091349
H	-2.090893	-0.121739	-3.399619
S	-1.652846	-1.883580	3.143378
H	-2.041517	-2.934542	2.408873
C	1.322264	-0.061647	0.034275
O	1.972504	0.971220	-0.000355
C	2.048361	-1.400071	-0.034532
H	1.494706	-2.215938	0.422606
H	2.147004	-1.653940	-1.092954
C	3.448901	-1.299871	0.568971
H	4.058904	-0.630869	-0.040570
H	3.903010	-2.295839	0.562175
C	3.457408	-0.755610	2.004339
H	3.237885	0.310184	2.006401
N	4.818667	-0.989501	2.607104
H	4.755944	-1.903327	3.087851
H	5.553427	-1.006869	1.900748
C	2.502335	-1.527280	2.914624
O	2.900421	-2.447071	3.587603
O	1.278491	-1.073482	2.810095
H	0.578516	-1.637800	3.227107
H	5.056161	-0.285837	3.306063

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	1.445205
N1	C7	1.361160
N1	H2	1.009084
C3	C5	1.519162
C3	H4	1.091266
C3	H18	1.088657
C5	O16	1.333608
C5	O6	1.205514
C7	C8	1.531298
C7	O9	1.218768
C8	C12	1.547514
C8	N10	1.451154
C8	H11	1.084880
N10	C21	1.359357
N10	H13	1.010123
C12	S19	1.813250
C12	H14	1.089672
C12	H15	1.086337
O16	H17	0.967402
S19	H20	1.339807
C21	C23	1.524247
C21	O22	1.220994
C23	C26	1.528322
C23	H25	1.092903
C23	H24	1.086806
C26	C29	1.535114
C26	H28	1.094629
C26	H27	1.091425
C29	C34	1.528482
C29	N31	1.507003
C29	H30	1.088169
N31	H32	1.034471
N31	H38	1.019848
N31	H33	1.019369
C34	O36	1.309448
C34	O35	1.207224
O36	H37	0.991120

Total SCF energy

	Value	Units
Total Energy	-1406.21052729	Eh
Nuclear Repulsion	1880.49190861	Eh
Electronic Energy	-3286.70243590	Eh
One Electron Energy	-5645.71453079	Eh
Two Electron Energy	2359.01209489	Eh
Potential Energy	-2806.83173499	Eh
Kinetic Energy	1400.62120769	Eh
Virial Ratio	2.00399060
Dispersion correction	-0.081955502	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.21630	-7.86043	5.35586
y	-0.99885	1.43455	0.43570
z	-2.18504	2.64811	0.46306
μ [Debye]			13.70911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21052729	Eh
Final Single Point Energy	-1406.29880133
Nuclear Repulsion	1880.49190861	Eh
Zero point vibrational energy	0.31110112	Eh
Dispersion correction	-0.081955502	Eh


Total enthalpy	-1405.96317722	Eh
Final Gibbs free energy	-1406.02860207	Eh

Report data

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