/GSH GSH-H_tt_340_OptFreq

Title:	/GSH GSH-H_tt_340_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302152
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_340_OptFreq
N	-1.044104	2.548351	2.447278
H	-1.675456	3.121058	1.899434
C	-0.892640	2.884744	3.843894
H	-1.246672	2.079759	4.492364
C	-1.689517	4.138997	4.127054
O	-2.334338	4.729826	3.303004
C	-0.461837	1.467293	1.923098
C	-0.732138	1.214562	0.419810
O	0.254505	0.711611	2.572156
N	0.038255	0.053916	0.006837
H	-0.366482	2.075819	-0.140409
C	-2.211004	0.970619	0.087667
H	-0.405818	-0.847373	0.072479
H	-2.280079	0.499435	-0.892568
H	-2.656412	0.286782	0.813817
O	-1.581628	4.501147	5.409186
H	-2.110368	5.299944	5.540389
H	0.154392	3.061932	4.099873
S	-3.248412	2.449441	0.103998
H	-2.767738	2.987667	-1.023443
C	1.373875	0.084850	0.012828
O	2.002730	1.150916	0.084374
C	2.116875	-1.233187	-0.035172
H	1.498049	-2.026662	-0.454675
H	2.959431	-1.096033	-0.715876
C	2.606081	-1.673424	1.361205
H	3.373017	-2.441649	1.240131
H	1.792383	-2.136302	1.918077
C	3.125867	-0.544828	2.250744
H	2.279774	0.071616	2.572481
N	4.034455	0.385714	1.502559
H	4.802771	-0.105782	1.049895
H	3.405615	0.858801	0.777615
C	3.793738	-1.081474	3.507208
O	3.484609	-2.104923	4.036131
O	4.743032	-0.236377	3.957639
H	5.104691	-0.590678	4.782357
H	4.436830	1.075222	2.135556

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	1.444520
N1	C7	1.335098
N1	H2	1.013278
C3	C5	1.512727
C3	H4	1.092636
C3	H18	1.092336
C5	O16	1.336658
C5	O6	1.201637
C7	C8	1.548164
C7	O9	1.226979
C8	C12	1.535211
C8	N10	1.452980
C8	H11	1.090556
N10	C21	1.335992
N10	H13	1.006892
C12	S19	1.806487
C12	H15	1.092390
C12	H14	1.089792
O16	H17	0.966880
S19	H20	1.338603
C21	C23	1.513795
C21	O22	1.239788
C23	C26	1.543697
C23	H25	1.091819
C23	H24	1.090198
C26	C29	1.528132
C26	H27	1.092254
C26	H28	1.089251
C29	C34	1.520770
C29	N31	1.500407
C29	H30	1.095167
N31	H33	1.069951
N31	H38	1.018829
N31	H32	1.018225
C34	O36	1.348420
C34	O35	1.192798
O36	H37	0.967722

Total SCF energy

	Value	Units
Total Energy	-1406.24898180	Eh
Nuclear Repulsion	1807.19035418	Eh
Electronic Energy	-3213.43933598	Eh
One Electron Energy	-5499.31993435	Eh
Two Electron Energy	2285.88059837	Eh
Potential Energy	-2806.90346202	Eh
Kinetic Energy	1400.65448022	Eh
Virial Ratio	2.00399421
Dispersion correction	-0.078212723	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.56298	-4.28192	3.28107
y	-7.62184	6.32485	-1.29699
z	-6.66995	5.71585	-0.95411
μ [Debye]			9.28988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2489818	Eh
Final Single Point Energy	-1406.33237609
Nuclear Repulsion	1807.19035418	Eh
Zero point vibrational energy	0.310093	Eh
Dispersion correction	-0.078212723	Eh


Total enthalpy	-1405.99807416	Eh
Final Gibbs free energy	-1406.06443227	Eh

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