/GSH GSH-H_cc_088_OptFreq

Title:	/GSH GSH-H_cc_088_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303417
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_088_OptFreq
N	-1.530701	0.085255	-2.976361
H	-1.268531	0.263195	-3.934786
C	-2.684426	0.809474	-2.472076
H	-2.556505	1.090346	-1.431407
C	-4.031769	0.113799	-2.608196
O	-4.915720	0.251450	-1.814000
C	-0.612900	-0.624402	-2.303194
C	-0.785133	-1.061919	-0.835511
O	0.468536	-0.897430	-2.842443
N	-0.069089	-0.067033	-0.037295
H	-0.226133	-1.990987	-0.793940
C	-2.169678	-1.401241	-0.296696
H	-0.479579	0.857875	-0.020176
H	-2.042411	-1.701828	0.744097
H	-2.880593	-0.579449	-0.298275
O	-4.115461	-0.610753	-3.734620
H	-5.007360	-0.983554	-3.782466
H	-2.760760	1.741710	-3.036491
S	-2.855291	-2.858560	-1.118737
H	-2.925028	-2.351615	-2.354772
C	1.302310	0.003637	-0.048819
O	1.867515	1.088274	-0.073293
C	2.091907	-1.292129	0.054300
H	2.043538	-1.579839	1.108431
H	1.638756	-2.106516	-0.504985
C	3.554470	-1.124218	-0.346045
H	4.115337	-1.997565	-0.014640
H	3.977296	-0.250475	0.150525
C	3.798526	-1.008190	-1.845536
H	4.851033	-0.773553	-2.019889
N	2.999550	0.109001	-2.464318
H	2.026044	-0.213014	-2.665670
H	2.928192	0.886710	-1.797153
C	3.502324	-2.300301	-2.607960
O	3.422271	-3.375877	-2.096953
O	3.388408	-2.054223	-3.922872
H	3.211506	-2.887152	-4.382319
H	3.411963	0.415540	-3.342404

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	1.452542
N1	C7	1.341315
N1	H2	1.009443
C3	C5	1.522441
C3	H18	1.092454
C3	H4	1.085470
C5	O16	1.341943
C5	O6	1.196271
C7	C8	1.541161
C7	O9	1.238886
C8	C12	1.523951
C8	N10	1.462760
C8	H11	1.085070
N10	C21	1.373267
N10	H13	1.012052
C12	S19	1.808202
C12	H14	1.090779
C12	H15	1.086621
O16	H17	0.967860
S19	H20	1.337774
C21	C23	1.520890
C21	O22	1.223312
C23	C26	1.525635
C23	H24	1.093759
C23	H25	1.086909
C26	C29	1.523647
C26	H28	1.090317
C26	H27	1.089558
C29	C34	1.529241
C29	N31	1.506443
C29	H30	1.092348
N31	H32	1.044964
N31	H33	1.027148
N31	H38	1.017392
C34	O36	1.342581
C34	O35	1.193482
O36	H37	0.967552

Total SCF energy

	Value	Units
Total Energy	-1406.22228262	Eh
Nuclear Repulsion	1875.18916801	Eh
Electronic Energy	-3281.41145064	Eh
One Electron Energy	-5633.55343592	Eh
Two Electron Energy	2352.14198528	Eh
Potential Energy	-2806.86686727	Eh
Kinetic Energy	1400.64458464	Eh
Virial Ratio	2.00398224
Dispersion correction	-0.082852391	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.43931	-6.04923	2.39008
y	4.34954	-2.91485	1.43469
z	2.47909	-4.06978	-1.59070
μ [Debye]			8.15800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22228262	Eh
Final Single Point Energy	-1406.30983727
Nuclear Repulsion	1875.18916801	Eh
Zero point vibrational energy	0.31151063	Eh
Dispersion correction	-0.082852391	Eh


Total enthalpy	-1405.97431738	Eh
Final Gibbs free energy	-1406.04000437	Eh

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