/GSH GSH-H_tc_075_OptFreq

Title:	/GSH GSH-H_tc_075_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302767
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_tc_075_OptFreq
N	-2.603382	1.339473	-1.969340
H	-2.764878	1.357925	-2.965296
C	-3.761095	1.241140	-1.105279
H	-3.642111	1.876016	-0.225669
C	-4.120208	-0.160115	-0.635320
O	-5.204546	-0.456549	-0.229246
C	-1.306567	1.269289	-1.636836
C	-0.917052	1.205912	-0.152568
O	-0.446415	1.281639	-2.520960
N	0.004247	0.093196	0.058717
H	-1.794128	0.981993	0.449467
C	-0.382787	2.569205	0.304976
H	-0.427300	-0.816100	0.042592
H	0.000767	2.475256	1.319815
H	0.432199	2.910923	-0.322293
O	-3.083074	-1.032641	-0.682729
H	-3.431246	-1.879212	-0.370149
H	-4.628611	1.624092	-1.639724
S	-1.689636	3.820728	0.368021
H	-1.643436	4.177116	-0.920700
C	1.358166	0.134937	0.005910
O	2.016755	1.156715	-0.069490
C	2.056536	-1.224976	0.055862
H	2.058770	-1.569866	1.092819
H	1.508173	-1.962185	-0.532577
C	3.505239	-1.085610	-0.408418
H	4.073797	-1.968942	-0.109015
H	3.921761	-0.213376	0.101690
C	3.693928	-0.892105	-1.922555
H	3.596066	-1.838661	-2.453745
N	5.067483	-0.327732	-2.184060
H	4.855094	0.647587	-2.505922
H	5.646855	-0.309316	-1.347081
C	2.760830	0.142102	-2.572574
O	3.210011	1.198559	-2.956003
O	1.540409	-0.297795	-2.654298
H	0.844117	0.431285	-2.729086
H	5.568602	-0.814933	-2.923985

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	1.447954
N1	C7	1.340602
N1	H2	1.009133
C3	C5	1.520967
C3	H4	1.091301
C3	H18	1.088516
C5	O16	1.356170
C5	O6	1.195223
C7	C8	1.535835
C7	O9	1.233568
C8	C12	1.534064
C8	N10	1.459990
C8	H11	1.087128
N10	C21	1.355591
N10	H13	1.006634
C12	S19	1.810563
C12	H14	1.088962
C12	H15	1.083716
O16	H17	0.967271
S19	H20	1.337890
C21	C23	1.529568
C21	O22	1.217972
C23	C26	1.527652
C23	H24	1.092810
C23	H25	1.091073
C26	C29	1.538070
C26	H28	1.092929
C26	H27	1.092326
C29	C34	1.537134
C29	N31	1.507831
C29	H30	1.089820
N31	H32	1.048786
N31	H33	1.018108
N31	H38	1.017828
C34	O36	1.299852
C34	O35	1.210323
O36	H37	1.010927

Total SCF energy

	Value	Units
Total Energy	-1406.22624625	Eh
Nuclear Repulsion	1886.51134698	Eh
Electronic Energy	-3292.73759322	Eh
One Electron Energy	-5658.11817555	Eh
Two Electron Energy	2365.38058233	Eh
Potential Energy	-2806.85576170	Eh
Kinetic Energy	1400.62951545	Eh
Virial Ratio	2.00399587
Dispersion correction	-0.081625205	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.44712	-8.66125	4.78587
y	-6.90036	3.92125	-2.97911
z	1.53248	-2.40533	-0.87285
μ [Debye]			14.49973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22624625	Eh
Final Single Point Energy	-1406.31378714
Nuclear Repulsion	1886.51134698	Eh
Zero point vibrational energy	0.31022812	Eh
Dispersion correction	-0.081625205	Eh


Total enthalpy	-1405.9803116	Eh
Final Gibbs free energy	-1406.04528742	Eh

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