/GSH GSH-H_cc_186_OptFreq

Title:	/GSH GSH-H_cc_186_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303321
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_186_OptFreq
N	-2.903688	-1.528841	-1.481769
H	-3.721890	-1.197679	-1.977693
C	-2.580170	-2.921906	-1.667181
H	-1.643158	-3.068907	-2.213815
C	-3.682691	-3.571382	-2.483731
O	-4.633644	-2.987083	-2.920015
C	-2.172409	-0.592835	-0.838634
C	-0.961898	-1.077743	-0.012808
O	-2.459892	0.585707	-0.825593
N	-0.014347	0.010025	0.024273
H	-0.513605	-1.955926	-0.474528
C	-1.517074	-1.432994	1.376435
H	-0.429272	0.931095	-0.057035
H	-2.076929	-0.580314	1.759564
H	-2.180186	-2.294482	1.311484
O	-3.442279	-4.877102	-2.651580
H	-4.159776	-5.247797	-3.183811
H	-2.506090	-3.469035	-0.722896
S	-0.182649	-1.792698	2.562616
H	-0.938837	-2.371830	3.501020
C	1.344019	-0.025807	0.034905
O	2.016899	0.983451	0.035886
C	2.047097	-1.380221	0.074244
H	1.352318	-2.204367	0.235525
H	2.513689	-1.533772	-0.902076
C	3.121705	-1.331873	1.162888
H	2.720120	-0.887374	2.078338
H	3.938257	-0.688276	0.841099
C	3.679864	-2.712856	1.488077
H	4.014879	-3.225706	0.585693
N	2.633235	-3.563361	2.164730
H	2.961623	-3.674924	3.140483
H	1.698015	-3.116142	2.166824
C	4.829099	-2.645344	2.492226
O	4.718906	-3.090239	3.607765
O	5.891612	-2.048607	1.989860
H	6.588720	-2.000673	2.661198
H	2.551617	-4.489079	1.750268

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	1.442107
N1	C7	1.350740
N1	H2	1.012454
C3	C5	1.517935
C3	H4	1.094719
C3	H18	1.093852
C5	O16	1.338236
C5	O6	1.198357
C7	C8	1.543522
C7	O9	1.213168
C8	C12	1.537667
C8	N10	1.443076
C8	H11	1.088741
N10	C21	1.358880
N10	H13	1.013481
C12	S19	1.821291
C12	H14	1.089628
C12	H15	1.089081
O16	H17	0.967206
S19	H20	1.337092
C21	C23	1.526533
C21	O22	1.213000
C23	C26	1.530446
C23	H25	1.092926
C23	H24	1.089929
C26	C29	1.524599
C26	H27	1.094029
C26	H28	1.088358
C29	C34	1.527617
C29	N31	1.508857
C29	H30	1.090664
N31	H33	1.036651
N31	H32	1.035557
N31	H38	1.017543
C34	O36	1.318105
C34	O35	1.206027
O36	H37	0.968995

Total SCF energy

	Value	Units
Total Energy	-1406.21579964	Eh
Nuclear Repulsion	1762.87342434	Eh
Electronic Energy	-3169.08922398	Eh
One Electron Energy	-5409.25233080	Eh
Two Electron Energy	2240.16310682	Eh
Potential Energy	-2806.83239380	Eh
Kinetic Energy	1400.61659416	Eh
Virial Ratio	2.00399767
Dispersion correction	-0.078267000	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.99770	-2.17451	2.82319
y	-7.56834	3.00271	-4.56563
z	3.71898	-1.90324	1.81573
μ [Debye]			14.40378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21579964	Eh
Final Single Point Energy	-1406.29916988
Nuclear Repulsion	1762.87342434	Eh
Zero point vibrational energy	0.30976373	Eh
Dispersion correction	-0.078267000	Eh


Total enthalpy	-1405.96475081	Eh
Final Gibbs free energy	-1406.03190144	Eh

Report data

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