/GSH GSH-H_cc_331_OptFreq

Title:	/GSH GSH-H_cc_331_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303179
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_cc_331_OptFreq
N	-1.862434	-1.241094	-2.000226
H	-2.717526	-1.373600	-2.518338
C	-0.626223	-1.502923	-2.683176
H	-0.752808	-1.259241	-3.741813
C	-0.151903	-2.946264	-2.643774
O	1.022773	-3.274034	-2.659895
C	-2.073261	-1.205977	-0.643912
C	-0.848625	-1.088432	0.286904
O	-3.196125	-1.266099	-0.197310
N	0.011134	0.013647	-0.102198
H	-0.289630	-2.022742	0.182938
C	-1.299751	-0.969966	1.746518
H	-0.401696	0.933077	-0.007337
H	-1.992978	-1.770190	1.995010
H	-0.422852	-1.062171	2.389408
O	-1.135873	-3.825259	-2.620519
H	-0.771082	-4.721807	-2.631102
H	0.176386	-0.871185	-2.313673
S	-2.034571	0.631010	2.151752
H	-3.217156	0.395906	1.574193
C	1.372290	0.026763	-0.165565
O	1.995542	1.054911	-0.332465
C	2.100554	-1.312488	-0.070250
H	2.052496	-1.663193	0.964523
H	1.584538	-2.059456	-0.674230
C	3.552696	-1.146799	-0.513774
H	4.126211	-0.639844	0.260416
H	3.604393	-0.496253	-1.389334
C	4.250029	-2.465129	-0.832418
H	5.317601	-2.291648	-0.983501
N	3.724187	-3.090222	-2.095448
H	2.704231	-2.948500	-2.235320
H	4.207388	-2.734269	-2.917263
C	4.113626	-3.542728	0.238238
O	3.760104	-4.664241	-0.019916
O	4.451055	-3.090017	1.435780
H	4.399225	-3.813284	2.078059
H	3.853110	-4.106491	-2.025312

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	1.436382
N1	C7	1.373051
N1	H2	1.008554
C3	C5	1.519791
C3	H4	1.093671
C3	H18	1.086189
C5	O16	1.319610
C5	O6	1.219654
C7	C8	1.542715
C7	O9	1.209914
C8	C12	1.532326
C8	N10	1.450918
C8	H11	1.093718
N10	C21	1.362693
N10	H13	1.012314
C12	S19	1.807567
C12	H15	1.091220
C12	H14	1.087507
O16	H17	0.967979
S19	H20	1.336920
C21	C23	1.527431
C21	O22	1.213832
C23	C26	1.527378
C23	H24	1.093645
C23	H25	1.090424
C26	C29	1.525058
C26	H28	1.092011
C26	H27	1.088712
C29	C34	1.525165
C29	N31	1.504160
C29	H30	1.092077
N31	H32	1.039211
N31	H38	1.026812
N31	H33	1.017627
C34	O36	1.323976
C34	O35	1.203916
O36	H37	0.968671

Total SCF energy

	Value	Units
Total Energy	-1406.22374449	Eh
Nuclear Repulsion	1849.06130263	Eh
Electronic Energy	-3255.28504712	Eh
One Electron Energy	-5581.63281438	Eh
Two Electron Energy	2326.34776726	Eh
Potential Energy	-2806.86136262	Eh
Kinetic Energy	1400.63761813	Eh
Virial Ratio	2.00398827
Dispersion correction	-0.080659116	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.32281	-4.54927	3.77354
y	-2.80809	-0.26256	-3.07065
z	-3.93905	1.46905	-2.47000
μ [Debye]			13.86839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22374449	Eh
Final Single Point Energy	-1406.30919189
Nuclear Repulsion	1849.06130263	Eh
Zero point vibrational energy	0.31055891	Eh
Dispersion correction	-0.080659116	Eh


Total enthalpy	-1405.97434909	Eh
Final Gibbs free energy	-1406.04022696	Eh

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