/GSH GSH-H_tt_156_OptFreq

Title:	/GSH GSH-H_tt_156_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302325
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_156_OptFreq
N	-0.365772	3.205258	-1.628616
H	-0.731278	3.872306	-0.964325
C	-0.038087	3.603062	-2.978512
H	-0.779907	3.245284	-3.693246
C	1.322851	3.069720	-3.398375
O	2.285603	2.990800	-2.666974
C	-0.283703	1.908332	-1.297961
C	-0.699377	1.477837	0.132027
O	0.095860	1.062862	-2.099148
N	-0.095193	0.164195	0.358756
H	-1.779774	1.315736	0.102048
C	-0.391425	2.450559	1.277064
H	-0.654577	-0.617756	0.059504
H	-0.503980	1.916506	2.219081
H	0.637597	2.797449	1.216953
O	1.338504	2.738395	-4.681164
H	2.198838	2.350074	-4.891954
H	-0.003578	4.692354	-3.028787
S	-1.409841	3.944609	1.304643
H	-2.601848	3.346251	1.424494
C	1.232373	0.041362	0.139941
O	1.989040	0.998848	0.316124
C	1.725263	-1.298593	-0.359328
H	1.505381	-2.053686	0.400527
H	1.130627	-1.559488	-1.237399
C	3.220116	-1.348970	-0.681771
H	3.479610	-2.385190	-0.898388
H	3.801462	-1.060061	0.196958
C	3.724138	-0.517122	-1.872312
H	4.743705	-0.845418	-2.089595
N	3.779003	0.946129	-1.574938
H	3.175136	1.123225	-0.726763
H	4.725627	1.266618	-1.395940
C	2.972751	-0.693182	-3.189764
O	2.812914	0.199342	-3.977473
O	2.593792	-1.954046	-3.377432
H	2.180230	-2.025691	-4.249792
H	3.373623	1.522951	-2.335089

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	1.444938
N1	C7	1.340927
N1	H2	1.009866
C3	C5	1.520819
C3	H18	1.090997
C3	H4	1.090480
C5	O16	1.324979
C5	O6	1.211638
C7	C8	1.550154
C7	O9	1.225067
C8	C12	1.533666
C8	N10	1.463591
C8	H11	1.092901
N10	C21	1.351073
N10	H13	1.006931
C12	S19	1.808347
C12	H14	1.088704
C12	H15	1.087581
O16	H17	0.967161
S19	H20	1.339133
C21	C23	1.512511
C21	O22	1.233031
C23	C26	1.530063
C23	H24	1.093569
C23	H25	1.092093
C26	C29	1.537334
C26	H28	1.092518
C26	H27	1.089960
C29	C34	1.526846
C29	N31	1.494170
C29	H30	1.092935
N31	H32	1.056134
N31	H38	1.036767
N31	H33	1.015308
C34	O36	1.329890
C34	O35	1.201096
O36	H37	0.968080

Total SCF energy

	Value	Units
Total Energy	-1406.24482771	Eh
Nuclear Repulsion	2001.27515604	Eh
Electronic Energy	-3407.51998375	Eh
One Electron Energy	-5886.63769791	Eh
Two Electron Energy	2479.11771416	Eh
Potential Energy	-2806.92038980	Eh
Kinetic Energy	1400.67556209	Eh
Virial Ratio	2.00397613
Dispersion correction	-0.083428444	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.01472	-1.78827	1.22645
y	-6.42305	4.62223	-1.80082
z	4.62758	-4.61331	0.01427
μ [Debye]			5.53817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24482771	Eh
Nuclear Repulsion	2001.27515604	Eh
Zero point vibrational energy	0.31119348	Eh
Dispersion correction	-0.083428444	Eh

Report data

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