/GSH GSH-H_ct_274_OptFreq

Title:	/GSH GSH-H_ct_274_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302867
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_ct_274_OptFreq
N	-1.865110	-2.896951	1.923372
H	-2.837920	-2.721630	1.713613
C	-1.634411	-3.832340	2.997237
H	-1.057705	-4.695892	2.652077
C	-2.992605	-4.291865	3.509433
O	-4.022559	-3.898817	3.039152
C	-0.859935	-2.249894	1.312145
C	-1.296745	-1.332688	0.154187
O	0.314519	-2.397968	1.604995
N	-0.408688	-0.188813	0.031708
H	-2.268676	-0.900646	0.399552
C	-1.487478	-2.176255	-1.120554
H	-0.776703	0.693654	0.352498
H	-0.629774	-2.823032	-1.297878
H	-2.342763	-2.833654	-0.969014
O	-2.974318	-5.166265	4.520885
H	-2.076333	-5.384785	4.790861
H	-1.068819	-3.364203	3.808337
S	-1.695864	-1.227455	-2.639633
H	-2.858706	-0.646032	-2.321478
C	0.842951	-0.085381	-0.416773
O	1.381048	1.042077	-0.373635
C	1.553289	-1.282681	-0.998921
H	1.249542	-2.163544	-0.440781
H	1.200017	-1.400488	-2.026864
C	3.084972	-1.231624	-0.962133
H	3.442345	-2.223792	-1.236395
H	3.431069	-1.048326	0.058427
C	3.788676	-0.248722	-1.903808
H	4.849678	-0.506155	-1.951036
N	3.678059	1.154540	-1.402433
H	3.795943	1.828819	-2.156079
H	2.665549	1.228790	-0.948911
C	3.278606	-0.361479	-3.337561
O	2.985491	-1.403567	-3.841733
O	3.241140	0.829981	-3.958797
H	2.950229	0.696342	-4.872179
H	4.370908	1.339718	-0.682051

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	1.442692
N1	C7	1.342631
N1	H2	1.010493
C3	C5	1.522563
C3	H4	1.094279
C3	H18	1.094043
C5	O16	1.337141
C5	O6	1.198523
C7	C8	1.540434
C7	O9	1.219438
C8	C12	1.540438
C8	N10	1.453305
C8	H11	1.091565
N10	C21	1.333579
N10	H13	1.008508
C12	S19	1.803122
C12	H15	1.089335
C12	H14	1.088770
O16	H17	0.962816
S19	H20	1.338461
C21	C23	1.508974
C21	O22	1.250028
C23	C26	1.532975
C23	H25	1.093319
C23	H24	1.086141
C26	C29	1.532334
C26	H28	1.093126
C26	H27	1.089648
C29	C34	1.525953
C29	N31	1.494241
C29	H30	1.092807
N31	H33	1.111923
N31	H32	1.018102
N31	H38	1.016504
C34	O36	1.344215
C34	O35	1.194175
O36	H37	0.967861

Total SCF energy

	Value	Units
Total Energy	-1406.22755801	Eh
Nuclear Repulsion	1861.13225012	Eh
Electronic Energy	-3267.35980812	Eh
One Electron Energy	-5606.26404865	Eh
Two Electron Energy	2338.90424053	Eh
Potential Energy	-2806.86533798	Eh
Kinetic Energy	1400.63777998	Eh
Virial Ratio	2.00399088
Dispersion correction	-0.077966090	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.96467	-5.37444	3.59023
y	2.48692	-0.30075	2.18617
z	-0.56730	-0.13692	-0.70422
μ [Debye]			10.83326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22755801	Eh
Final Single Point Energy	-1406.3185497
Nuclear Repulsion	1861.13225012	Eh
Zero point vibrational energy	0.30882319	Eh
Dispersion correction	-0.077966090	Eh


Total enthalpy	-1405.98198274	Eh
Final Gibbs free energy	-1406.04724488	Eh

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