/GSH GSH-H_tt_190_OptFreq

Title:	/GSH GSH-H_tt_190_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302292
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_tt_190_OptFreq
N	-3.159591	1.616069	-0.692272
H	-3.283777	2.046346	0.207932
C	-4.201907	1.766862	-1.684735
H	-4.230781	0.883697	-2.321020
C	-4.061702	2.974354	-2.599473
O	-4.797566	3.179054	-3.518206
C	-1.974643	1.065597	-0.998967
C	-0.918737	1.144761	0.114602
O	-1.755993	0.560051	-2.093707
N	-0.007407	0.015447	-0.018858
H	-1.435347	1.038844	1.075532
C	-0.284359	2.543760	0.120853
H	-0.460212	-0.871415	-0.174708
H	-1.067212	3.259419	0.370212
H	0.474982	2.601028	0.894636
O	-3.045201	3.797832	-2.256130
H	-3.079745	4.545561	-2.869129
H	-5.167775	1.848540	-1.186345
S	0.508308	3.087177	-1.406278
H	-0.610801	3.371359	-2.081931
C	1.335640	-0.023667	0.017513
O	2.062035	0.970326	0.106979
C	1.955582	-1.403384	-0.123825
H	2.446753	-1.627425	0.825110
H	1.196766	-2.163055	-0.296976
C	3.006808	-1.452889	-1.248688
H	3.187841	-2.497473	-1.496974
H	3.957244	-1.043318	-0.899800
C	2.615108	-0.721573	-2.541333
H	3.179839	-1.117132	-3.386650
N	2.946087	0.747594	-2.433594
H	2.784604	1.052639	-1.446285
H	3.909013	0.939336	-2.698111
C	1.121643	-0.888382	-2.850493
O	0.557756	-1.926323	-2.650728
O	0.574026	0.232313	-3.300010
H	-0.386817	0.261188	-3.057999
H	2.301790	1.291536	-3.014060

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	1.447116
N1	C7	1.342082
N1	H2	1.005449
C3	C5	1.521328
C3	H18	1.089938
C3	H4	1.088886
C5	O16	1.352507
C5	O6	1.194767
C7	C8	1.536633
C7	O9	1.225496
C8	C12	1.536123
C8	N10	1.457287
C8	H11	1.096125
N10	C21	1.344109
N10	H13	1.007892
C12	S19	1.804370
C12	H14	1.089590
C12	H15	1.085642
O16	H17	0.967502
S19	H20	1.337786
C21	C23	1.519185
C21	O22	1.234373
C23	C26	1.540404
C23	H24	1.091751
C23	H25	1.087604
C26	C29	1.535963
C26	H28	1.092154
C26	H27	1.088841
C29	C34	1.534224
C29	N31	1.509837
C29	H30	1.090848
N31	H32	1.045901
N31	H38	1.023686
N31	H33	1.016839
C34	O36	1.325861
C34	O35	1.197997
O36	H37	0.991273

Total SCF energy

	Value	Units
Total Energy	-1406.23661383	Eh
Nuclear Repulsion	1945.96888133	Eh
Electronic Energy	-3352.20549517	Eh
One Electron Energy	-5775.68468056	Eh
Two Electron Energy	2423.47918540	Eh
Potential Energy	-2806.91057426	Eh
Kinetic Energy	1400.67396043	Eh
Virial Ratio	2.00397141
Dispersion correction	-0.085363522	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.01077	-6.54870	2.46207
y	-4.36024	3.98094	-0.37930
z	5.55959	-4.48630	1.07329
μ [Debye]			6.89461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23661383	Eh
Final Single Point Energy	-1406.32775761
Nuclear Repulsion	1945.96888133	Eh
Zero point vibrational energy	0.31100053	Eh
Dispersion correction	-0.085363522	Eh


Total enthalpy	-1405.99320969	Eh
Final Gibbs free energy	-1406.05771897	Eh

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