/GSH GSH-H_tc_000_OptFreq

Title:	/GSH GSH-H_tc_000_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302841
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_tc_000_OptFreq
N	-0.008993	3.127783	1.804960
H	0.407723	3.458719	2.661884
C	-0.374946	4.114938	0.801711
H	-1.279899	3.826986	0.273592
C	0.726213	4.326759	-0.230264
O	0.603020	4.092686	-1.400396
C	0.053991	1.802550	1.629654
C	-0.508354	1.214296	0.322019
O	0.502010	1.066111	2.512612
N	0.106270	-0.070480	0.081244
H	-0.276649	1.883197	-0.506821
C	-2.029657	1.050931	0.409956
H	-0.428141	-0.870361	0.387295
H	-2.495582	2.014306	0.607827
H	-2.390255	0.682205	-0.548681
O	1.844317	4.798980	0.336781
H	2.510117	4.899025	-0.356691
H	-0.568537	5.056922	1.314066
S	-2.481490	-0.132922	1.718633
H	-3.633182	-0.524090	1.164436
C	1.456613	-0.150306	0.108384
O	2.166996	0.840456	0.020690
C	2.039990	-1.529646	0.336074
H	1.411141	-2.073448	1.047900
H	1.989804	-2.094897	-0.597404
C	3.495520	-1.480152	0.799130
H	4.134973	-1.168722	-0.025072
H	3.799690	-2.492754	1.069140
C	3.822511	-0.541904	1.973055
H	4.657554	-0.975302	2.530610
N	2.709235	-0.368010	2.960403
H	1.851822	0.109655	2.574593
H	2.434113	-1.250584	3.384974
C	4.272852	0.876674	1.631280
O	3.942210	1.824800	2.293407
O	5.150477	0.891416	0.637941
H	5.440248	1.802631	0.495701
H	3.025085	0.274366	3.689868

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	1.454271
N1	C7	1.338261
N1	H2	1.008707
C3	C5	1.523940
C3	H18	1.089642
C3	H4	1.086631
C5	O16	1.339660
C5	O6	1.199656
C7	C8	1.540190
C7	O9	1.233968
C8	C12	1.532574
C8	N10	1.444432
C8	H11	1.089996
N10	C21	1.352973
N10	H13	1.009491
C12	S19	1.821619
C12	H15	1.088565
C12	H14	1.088269
O16	H17	0.966541
S19	H20	1.336616
C21	C23	1.514843
C21	O22	1.222270
C23	C26	1.528214
C23	H24	1.094472
C23	H25	1.092432
C26	C29	1.537964
C26	H28	1.091232
C26	H27	1.088668
C29	C34	1.527082
C29	N31	1.498158
C29	H30	1.093617
N31	H32	1.054595
N31	H38	1.022021
N31	H33	1.017295
C34	O36	1.325581
C34	O35	1.202780
O36	H37	0.966702

Total SCF energy

	Value	Units
Total Energy	-1406.23412098	Eh
Nuclear Repulsion	1993.51281036	Eh
Electronic Energy	-3399.74693134	Eh
One Electron Energy	-5871.57042135	Eh
Two Electron Energy	2471.82349001	Eh
Potential Energy	-2806.91237130	Eh
Kinetic Energy	1400.67825033	Eh
Virial Ratio	2.00396656
Dispersion correction	-0.082956277	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38096	1.38616	1.00520
y	-8.82959	7.02423	-1.80535
z	1.17922	0.23858	1.41780
μ [Debye]			6.36966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23412098	Eh
Nuclear Repulsion	1993.51281036	Eh
Zero point vibrational energy	0.31094083	Eh
Dispersion correction	-0.082956277	Eh

Report data

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