/GSH GSH-H_tc_333_OptFreq

Title:	/GSH GSH-H_tc_333_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302520
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_333_OptFreq
N	0.484863	3.220630	-1.581284
H	0.836249	3.472207	-2.496123
C	1.140150	3.926819	-0.502853
H	0.826896	4.971695	-0.468016
C	2.649281	3.874285	-0.664725
O	3.239307	3.264951	-1.529625
C	0.150313	1.907227	-1.564285
C	-0.643565	1.243242	-0.416236
O	0.343603	1.203779	-2.552930
N	0.066032	0.020850	-0.049912
H	-1.528991	0.910929	-0.965919
C	-1.193727	2.053653	0.767611
H	-0.393259	-0.853516	-0.238661
H	-1.443641	3.061122	0.430836
H	-2.132681	1.593472	1.073720
O	3.253358	4.601082	0.266937
H	4.209745	4.549479	0.135158
H	0.922471	3.471528	0.460854
S	-0.165949	2.253363	2.239384
H	-0.007517	0.951541	2.498366
C	1.418627	0.030981	-0.028285
O	2.045313	1.081846	-0.001996
C	2.142533	-1.299074	-0.108828
H	2.233666	-1.702267	0.902876
H	1.556196	-2.021346	-0.682828
C	3.545038	-1.114093	-0.690214
H	4.106059	-2.041019	-0.571082
H	4.068932	-0.341473	-0.127511
C	3.622707	-0.770949	-2.185013
H	4.677425	-0.754122	-2.464963
N	3.051474	0.561708	-2.553859
H	2.015096	0.553313	-2.651275
H	3.259521	1.301651	-1.869575
C	2.919894	-1.803067	-3.058526
O	2.003703	-1.537425	-3.785949
O	3.452565	-3.013458	-2.893981
H	2.994307	-3.636412	-3.476033
H	3.405179	0.861499	-3.460536

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	1.446070
N1	C7	1.355448
N1	H2	1.011777
C3	C5	1.518696
C3	H4	1.091379
C3	H18	1.087844
C5	O16	1.327078
C5	O6	1.211392
C7	C8	1.545683
C7	O9	1.228666
C8	C12	1.536534
C8	N10	1.460124
C8	H11	1.093875
N10	C21	1.352806
N10	H13	1.005530
C12	S19	1.806191
C12	H14	1.091269
C12	H15	1.089543
O16	H17	0.966801
S19	H20	1.336755
C21	C23	1.516434
C21	O22	1.223823
C23	C26	1.529460
C23	H25	1.093135
C23	H24	1.092893
C26	C29	1.535645
C26	H27	1.090013
C26	H28	1.089973
C29	C34	1.523889
C29	N31	1.496105
C29	H30	1.091369
N31	H32	1.040980
N31	H33	1.029099
N31	H38	1.018354
C34	O36	1.332614
C34	O35	1.199632
O36	H37	0.967914

Total SCF energy

	Value	Units
Total Energy	-1406.23693715	Eh
Nuclear Repulsion	1951.90311839	Eh
Electronic Energy	-3358.14005555	Eh
One Electron Energy	-5787.89030902	Eh
Two Electron Energy	2429.75025348	Eh
Potential Energy	-2806.92940580	Eh
Kinetic Energy	1400.69246864	Eh
Virial Ratio	2.00395838
Dispersion correction	-0.085310725	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.85758	0.34072	1.19830
y	-4.45028	3.12436	-1.32593
z	1.52481	-2.13498	-0.61018
μ [Debye]			4.80011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23693715	Eh
Final Single Point Energy	-1406.32780814
Nuclear Repulsion	1951.90311839	Eh
Zero point vibrational energy	0.31140205	Eh
Dispersion correction	-0.085310725	Eh


Total enthalpy	-1405.99217548	Eh
Final Gibbs free energy	-1406.05669621	Eh

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