/GSH GSH-H_tt_201_OptFreq

Title:	/GSH GSH-H_tt_201_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302281
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_201_OptFreq
N	-0.076042	1.828929	-2.299717
H	-0.090594	0.839163	-2.479583
C	0.507307	2.685781	-3.323370
H	0.347928	2.236669	-4.299367
C	2.006915	2.806065	-3.078686
O	2.838932	2.245423	-3.764218
C	-0.223882	2.270534	-1.031911
C	-0.756712	1.240907	-0.018977
O	0.037848	3.419731	-0.708086
N	0.050874	0.016010	-0.071779
H	-1.761619	0.959657	-0.339686
C	-0.829511	1.848049	1.380432
H	-0.426935	-0.868890	-0.047592
H	-1.010836	1.061514	2.110842
H	0.115976	2.329642	1.620836
O	2.373474	3.476574	-1.998281
H	1.581439	3.742429	-1.474143
H	0.031027	3.666057	-3.285023
S	-2.129813	3.100705	1.502497
H	-3.078372	2.287135	1.980672
C	1.393044	0.030202	-0.025733
O	2.013749	1.094239	0.018272
C	2.098575	-1.313934	-0.035163
H	2.024216	-1.727405	0.974781
H	1.559920	-2.003190	-0.688708
C	3.586280	-1.252016	-0.409604
H	3.975420	-2.270574	-0.394654
H	4.138470	-0.696181	0.351276
C	3.930632	-0.647667	-1.788447
H	4.901975	-1.012178	-2.116935
N	4.000147	0.844809	-1.712556
H	3.779250	1.332322	-2.609350
H	3.293556	1.165246	-1.005352
C	2.876364	-1.057065	-2.807091
O	1.829020	-0.482657	-2.950251
O	3.235063	-2.164885	-3.446079
H	2.528928	-2.425470	-4.055341
H	4.920781	1.143575	-1.400279

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	1.456831
N1	C7	1.350631
N1	H2	1.006082
C3	C5	1.524192
C3	H18	1.090529
C3	H4	1.086128
C5	O16	1.323338
C5	O6	1.215124
C7	C8	1.539505
C7	O9	1.222301
C8	C12	1.527176
C8	N10	1.468113
C8	H11	1.091693
N10	C21	1.343035
N10	H13	1.005950
C12	S19	1.809650
C12	H14	1.088584
C12	H15	1.087967
O16	H17	0.986265
S19	H20	1.338025
C21	C23	1.518079
C21	O22	1.232634
C23	C26	1.535352
C23	H24	1.093835
C23	H25	1.091945
C26	C29	1.544352
C26	H28	1.092156
C26	H27	1.090465
C29	C34	1.522079
C29	N31	1.496020
C29	H30	1.088246
N31	H33	1.049804
N31	H32	1.044368
N31	H38	1.017028
C34	O36	1.328245
C34	O35	1.203066
O36	H37	0.968365

Total SCF energy

	Value	Units
Total Energy	-1406.24827608	Eh
Nuclear Repulsion	1976.06571647	Eh
Electronic Energy	-3382.31399255	Eh
One Electron Energy	-5835.83155926	Eh
Two Electron Energy	2453.51756671	Eh
Potential Energy	-2806.92023912	Eh
Kinetic Energy	1400.67196304	Eh
Virial Ratio	2.00398117
Dispersion correction	-0.085589580	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.15102	-2.66424	1.48678
y	-9.93789	6.25269	-3.68520
z	3.76596	-4.07496	-0.30900
μ [Debye]			10.13114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24827608	Eh
Nuclear Repulsion	1976.06571647	Eh
Zero point vibrational energy	0.31160563	Eh
Dispersion correction	-0.085589580	Eh

Report data

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