/GSH GSH-H_cc_071_OptFreq

Title:	/GSH GSH-H_cc_071_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303434
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_071_OptFreq
N	-2.373540	-1.864884	-1.900072
H	-3.096735	-1.601660	-2.551280
C	-1.892251	-3.226439	-1.923236
H	-1.894891	-3.676597	-0.932189
C	-0.496133	-3.373049	-2.510026
O	0.450305	-3.845710	-1.905196
C	-2.034757	-0.880326	-1.018659
C	-0.909128	-1.145403	-0.003532
O	-2.579488	0.199719	-1.019799
N	-0.000682	-0.026837	-0.078179
H	-0.356924	-2.043970	-0.265440
C	-1.503253	-1.310256	1.411879
H	-0.419356	0.893408	-0.082493
H	-0.778596	-0.961815	2.144381
H	-2.412769	-0.720601	1.514770
O	-0.412065	-2.936162	-3.751188
H	0.492075	-3.046740	-4.079296
H	-2.569437	-3.813487	-2.545351
S	-1.855976	-3.070441	1.691487
H	-2.195415	-3.008044	2.983429
C	1.365694	-0.058374	0.036448
O	2.015133	0.955648	0.149822
C	2.043036	-1.424732	-0.004323
H	1.571303	-2.062237	-0.752516
H	3.064610	-1.240114	-0.334276
C	2.068860	-2.098627	1.375026
H	1.126057	-1.962862	1.911555
H	2.840723	-1.634959	1.987598
C	2.354796	-3.596173	1.290063
H	3.175067	-3.790731	0.594528
N	1.153939	-4.341448	0.793263
H	0.302711	-4.018085	1.285772
H	0.980698	-4.219231	-0.220004
C	2.714027	-4.246892	2.623672
O	2.153272	-5.231681	3.027604
O	3.708290	-3.615224	3.229655
H	3.927687	-4.079763	4.050681
H	1.258209	-5.332792	1.021367

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	1.444302
N1	C7	1.364191
N1	H2	1.008152
C3	C5	1.521500
C3	H18	1.090978
C3	H4	1.088496
C5	O16	1.318492
C5	O6	1.218595
C7	C8	1.538762
C7	O9	1.209641
C8	C12	1.543875
C8	N10	1.442926
C8	H11	1.086714
N10	C21	1.371538
N10	H13	1.011018
C12	S19	1.816823
C12	H15	1.088806
C12	H14	1.087703
O16	H17	0.968169
S19	H20	1.337246
C21	C23	1.525578
C21	O22	1.209490
C23	C26	1.535384
C23	H24	1.090292
C23	H25	1.089296
C26	C29	1.526965
C26	H27	1.093240
C26	H28	1.089039
C29	C34	1.526760
C29	N31	1.498100
C29	H30	1.092916
N31	H32	1.035238
N31	H33	1.035210
N31	H38	1.022578
C34	O36	1.324681
C34	O35	1.203086
O36	H37	0.968512

Total SCF energy

	Value	Units
Total Energy	-1406.22138178	Eh
Nuclear Repulsion	1894.69515917	Eh
Electronic Energy	-3300.91654095	Eh
One Electron Energy	-5671.37108553	Eh
Two Electron Energy	2370.45454458	Eh
Potential Energy	-2806.86643975	Eh
Kinetic Energy	1400.64505797	Eh
Virial Ratio	2.00398125
Dispersion correction	-0.082984759	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.61823	-1.02778	0.59045
y	-3.97294	0.52902	-3.44392
z	2.32204	-2.07198	0.25006
μ [Debye]			8.90420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22138178	Eh
Final Single Point Energy	-1406.30961803
Nuclear Repulsion	1894.69515917	Eh
Zero point vibrational energy	0.31126355	Eh
Dispersion correction	-0.082984759	Eh


Total enthalpy	-1405.97414025	Eh
Final Gibbs free energy	-1406.04006397	Eh

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