/GSH GSH-H_tc_338_OptFreq

Title:	/GSH GSH-H_tc_338_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302515
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_tc_338_OptFreq
N	-2.719733	1.905520	1.170879
H	-3.578955	1.689188	1.651539
C	-2.168078	3.225738	1.341204
H	-2.618112	3.682099	2.222359
C	-2.389137	4.151197	0.154270
O	-2.733378	3.801925	-0.941249
C	-2.228013	0.872212	0.448533
C	-0.994349	1.083055	-0.434759
O	-2.736299	-0.234291	0.463534
N	-0.110992	-0.040316	-0.156770
H	-0.450725	1.999035	-0.221047
C	-1.441703	1.049778	-1.904207
H	-0.570522	-0.938246	-0.106181
H	-1.987984	0.121936	-2.080331
H	-2.115891	1.878777	-2.102084
O	-2.108975	5.417047	0.489337
H	-2.246327	5.973252	-0.289531
H	-1.093126	3.193406	1.537537
S	-0.072646	1.051450	-3.080254
H	0.273210	2.335312	-2.930438
C	1.209742	0.041742	-0.111650
O	1.805197	1.137698	-0.108051
C	1.958079	-1.276994	-0.085950
H	1.353845	-2.017568	0.440574
H	2.016757	-1.621296	-1.123803
C	3.348048	-1.226750	0.558649
H	3.651934	-2.246521	0.794198
H	3.306760	-0.685634	1.506821
C	4.470948	-0.628621	-0.296441
H	5.424547	-0.795392	0.208377
N	4.297693	0.836551	-0.518726
H	4.547263	1.043955	-1.491449
H	3.234251	1.075052	-0.354496
C	4.585960	-1.257661	-1.682443
O	4.627985	-0.601691	-2.689127
O	4.647877	-2.582126	-1.619869
H	4.756548	-2.935723	-2.514884
H	4.873541	1.390991	0.107394

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	1.440940
N1	C7	1.353254
N1	H2	1.008016
C3	C5	1.521234
C3	H18	1.093213
C3	H4	1.089601
C5	O16	1.339081
C5	O6	1.200273
C7	C8	1.531857
C7	O9	1.217756
C8	C12	1.536395
C8	N10	1.455871
C8	H11	1.086379
N10	C21	1.324050
N10	H13	1.009953
C12	S19	1.804829
C12	H14	1.091024
C12	H15	1.086703
O16	H17	0.966884
S19	H20	1.338044
C21	C23	1.516487
C21	O22	1.247277
C23	C26	1.532986
C23	H25	1.095046
C23	H24	1.091227
C26	C29	1.532919
C26	H28	1.092493
C26	H27	1.089845
C29	C34	1.526408
C29	N31	1.492031
C29	H30	1.091790
N31	H33	1.102163
N31	H32	1.025423
N31	H38	1.015397
C34	O36	1.327387
C34	O35	1.202279
O36	H37	0.968448

Total SCF energy

	Value	Units
Total Energy	-1406.25069581	Eh
Nuclear Repulsion	1800.61249390	Eh
Electronic Energy	-3206.86318971	Eh
One Electron Energy	-5486.27804861	Eh
Two Electron Energy	2279.41485890	Eh
Potential Energy	-2806.90480058	Eh
Kinetic Energy	1400.65410477	Eh
Virial Ratio	2.00399570
Dispersion correction	-0.077806714	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.35438	-4.32133	4.03306
y	-2.34302	2.09117	-0.25185
z	6.09708	-4.43216	1.66491
μ [Debye]			11.10882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25069581	Eh
Final Single Point Energy	-1406.33326905
Nuclear Repulsion	1800.6124939	Eh
Zero point vibrational energy	0.30940749	Eh
Dispersion correction	-0.077806714	Eh


Total enthalpy	-1406.00011811	Eh
Final Gibbs free energy	-1406.06649116	Eh

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