/GSH GSH-H_cc_306_OptFreq

Title:	/GSH GSH-H_cc_306_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303203
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_306_OptFreq
N	-3.184939	-1.221677	-1.124311
H	-4.073543	-0.757429	-1.249394
C	-3.095774	-2.577056	-1.607376
H	-3.182867	-2.608758	-2.696876
C	-4.197191	-3.444234	-1.020005
O	-5.032741	-3.060980	-0.249188
C	-2.306529	-0.488971	-0.412723
C	-0.957215	-1.092962	0.016528
O	-2.544596	0.656452	-0.069228
N	-0.019583	0.022442	-0.052271
H	-0.636013	-1.891672	-0.648008
C	-1.063199	-1.607326	1.461149
H	-0.467024	0.930614	0.041330
H	-0.070731	-1.891997	1.812196
H	-1.420269	-0.801557	2.102078
O	-4.113753	-4.692117	-1.495694
H	-4.836126	-5.208826	-1.113655
H	-2.146836	-3.033988	-1.341273
S	-2.085427	-3.079867	1.664483
H	-3.277759	-2.477902	1.577829
C	1.303633	0.005615	-0.119877
O	1.930281	1.087457	-0.113201
C	2.030655	-1.323723	-0.181798
H	2.123364	-1.692153	0.845058
H	1.414768	-2.054259	-0.705687
C	3.410401	-1.297369	-0.850314
H	3.345572	-0.847672	-1.845829
H	3.728055	-2.330014	-0.993764
C	4.530069	-0.616408	-0.055567
H	4.425819	-0.858153	1.005024
N	4.439324	0.867045	-0.173996
H	4.807099	1.183128	-1.069129
H	3.352613	1.092141	-0.119709
C	5.899566	-1.145590	-0.480958
O	6.143456	-2.310802	-0.563347
O	6.770611	-0.152229	-0.725796
H	7.622589	-0.542203	-0.969972
H	4.969285	1.343882	0.550993

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	1.441650
N1	C7	1.347152
N1	H2	1.010341
C3	C5	1.519908
C3	H4	1.093435
C3	H18	1.086315
C5	O16	1.338078
C5	O6	1.199661
C7	C8	1.539386
C7	O9	1.219286
C8	C12	1.537118
C8	N10	1.458771
C8	H11	1.087528
N10	C21	1.325049
N10	H13	1.016731
C12	S19	1.804071
C12	H14	1.090534
C12	H15	1.089749
O16	H17	0.966832
S19	H20	1.338479
C21	C23	1.516422
C21	O22	1.250246
C23	C26	1.533397
C23	H24	1.094883
C23	H25	1.089706
C26	C29	1.532641
C26	H27	1.094294
C26	H28	1.089880
C29	C34	1.528566
C29	N31	1.490937
C29	H30	1.092777
N31	H33	1.111106
N31	H32	1.018052
N31	H38	1.016780
C34	O36	1.343663
C34	O35	1.193310
O36	H37	0.968281

Total SCF energy

	Value	Units
Total Energy	-1406.23776956	Eh
Nuclear Repulsion	1740.37893014	Eh
Electronic Energy	-3146.61669970	Eh
One Electron Energy	-5365.12757119	Eh
Two Electron Energy	2218.51087149	Eh
Potential Energy	-2806.86620712	Eh
Kinetic Energy	1400.62843756	Eh
Virial Ratio	2.00400487
Dispersion correction	-0.077862523	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.23388	-5.51487	4.71901
y	2.27288	-1.30319	0.96969
z	-1.27248	0.38350	-0.88898
μ [Debye]			12.45213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23776956	Eh
Final Single Point Energy	-1406.32015661
Nuclear Repulsion	1740.37893014	Eh
Zero point vibrational energy	0.30891346	Eh
Dispersion correction	-0.077862523	Eh


Total enthalpy	-1405.98767819	Eh
Final Gibbs free energy	-1406.05442851	Eh

Report data

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