/GSH GSH-H_tc_349_OptFreq

Title:	/GSH GSH-H_tc_349_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302505
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_349_OptFreq
N	-0.093200	2.333213	-1.686348
H	0.611419	2.761159	-2.268108
C	-1.471941	2.601160	-2.027382
H	-2.106925	2.656801	-1.140534
C	-2.055258	1.540619	-2.955407
O	-1.575678	0.450195	-3.121056
C	0.361749	1.275074	-0.986605
C	-0.646656	0.527903	-0.099937
O	1.548333	0.960953	-1.031004
N	-0.207793	-0.841313	0.093430
H	-1.591192	0.451880	-0.633988
C	-0.903507	1.304619	1.195623
H	-0.529882	-1.497311	-0.597889
H	0.012362	1.407179	1.768693
H	-1.278829	2.293471	0.933379
O	-3.181913	1.972109	-3.522320
H	-3.543989	1.264109	-4.073121
H	-1.535340	3.575957	-2.508293
S	-2.157155	0.402384	2.144174
H	-2.345743	1.346189	3.072096
C	0.829676	-1.224605	0.867968
O	1.342635	-0.509407	1.722744
C	1.412061	-2.586123	0.542775
H	1.770345	-3.032112	1.471215
H	0.654773	-3.248361	0.120120
C	2.561619	-2.447982	-0.471145
H	2.214305	-1.936771	-1.374039
H	2.880427	-3.445084	-0.772698
C	3.806005	-1.734299	0.062917
H	4.116144	-2.192653	1.005912
N	3.582707	-0.282461	0.329128
H	2.910812	0.146175	-0.340586
H	3.116765	-0.165162	1.238236
C	5.004547	-1.807063	-0.880947
O	5.663328	-0.841133	-1.161167
O	5.235702	-3.044876	-1.302069
H	6.026207	-3.041852	-1.861007
H	4.474641	0.211659	0.260946

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	1.445347
N1	C7	1.347693
N1	H2	1.008995
C3	C5	1.525200
C3	H4	1.092154
C3	H18	1.088818
C5	O16	1.333014
C5	O6	1.202689
C7	C8	1.536660
C7	O9	1.228261
C8	C12	1.532232
C8	N10	1.450774
C8	H11	1.087722
N10	C21	1.350246
N10	H13	1.005980
C12	S19	1.812570
C12	H15	1.089710
C12	H14	1.085239
O16	H17	0.967339
S19	H20	1.336927
C21	C23	1.516131
C21	O22	1.226897
C23	C26	1.539026
C23	H25	1.091184
C23	H24	1.090539
C26	C29	1.530706
C26	H27	1.094158
C26	H28	1.089397
C29	C34	1.527310
C29	N31	1.492838
C29	H30	1.093396
N31	H32	1.041004
N31	H33	1.028270
N31	H38	1.021934
C34	O36	1.327764
C34	O35	1.202305
O36	H37	0.968152

Total SCF energy

	Value	Units
Total Energy	-1406.25281430	Eh
Nuclear Repulsion	1855.07219768	Eh
Electronic Energy	-3261.32501197	Eh
One Electron Energy	-5594.60371812	Eh
Two Electron Energy	2333.27870615	Eh
Potential Energy	-2807.75733925	Eh
Kinetic Energy	1401.50452495	Eh
Virial Ratio	2.00338799
Dispersion correction	-0.080541533	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.65602	-0.44403	1.21199
y	-1.24328	0.97918	-0.26409
z	2.51447	-3.19762	-0.68315
μ [Debye]			3.59945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2528143	Eh
Final Single Point Energy	-1406.33661952
Nuclear Repulsion	1855.07219768	Eh
Zero point vibrational energy	0.3113205	Eh
Dispersion correction	-0.080541533	Eh


Total enthalpy	-1405.99980241	Eh
Final Gibbs free energy	-1406.07069667	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License