/GSH GSH-H_cc_014_OptFreq

Title:	/GSH GSH-H_cc_014_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303491
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_cc_014_OptFreq
N	-0.939828	-1.552090	2.941529
H	-1.607072	-1.776319	3.667122
C	0.251129	-2.375619	2.906758
H	0.157393	-3.180329	3.639287
C	1.533908	-1.629301	3.245296
O	2.619961	-2.105340	3.001353
C	-1.609850	-1.085219	1.817254
C	-0.850980	-0.766655	0.509712
O	-2.795014	-0.874282	1.857259
N	0.490922	-0.220221	0.723305
H	-1.444922	0.056628	0.106816
C	-1.018393	-1.914667	-0.483660
H	0.473890	0.724149	1.084915
H	-0.391081	-2.772742	-0.245351
H	-2.060776	-2.222431	-0.418101
O	1.405674	-0.451361	3.828793
H	0.461516	-0.233565	3.885602
H	0.392832	-2.861232	1.943597
S	-0.693152	-1.307337	-2.163117
H	-1.170822	-2.378905	-2.804935
C	1.762545	-0.540566	0.377930
O	2.636685	0.300950	0.609693
C	2.118748	-1.875809	-0.240614
H	1.823516	-2.682008	0.432577
H	1.530558	-1.984472	-1.153299
C	3.598588	-2.011047	-0.605455
H	3.933104	-1.127505	-1.153752
H	3.706135	-2.862181	-1.277629
C	4.550762	-2.284671	0.563768
H	4.165501	-3.111048	1.162462
N	4.679588	-1.101865	1.480500
H	4.058898	-0.337657	1.111526
H	4.294220	-1.337062	2.401544
C	5.907929	-2.736019	0.029504
O	6.025400	-3.642560	-0.737348
O	6.929720	-2.011622	0.522877
H	7.757468	-2.353144	0.155978
H	5.648718	-0.799391	1.559728

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	1.448374
N1	C7	1.389566
N1	H2	1.010929
C3	C5	1.522209
C3	H4	1.092219
C3	H18	1.087924
C5	O16	1.320778
C5	O6	1.210633
C7	C8	1.545003
C7	O9	1.204454
C8	C12	1.527333
C8	N10	1.464552
C8	H11	1.092194
N10	C21	1.356071
N10	H13	1.011379
C12	S19	1.815271
C12	H14	1.089314
C12	H15	1.088843
O16	H17	0.970617
S19	H20	1.337295
C21	C23	1.514051
C21	O22	1.235307
C23	C26	1.530139
C23	H25	1.091224
C23	H24	1.091011
C26	C29	1.532510
C26	H27	1.092326
C26	H28	1.089868
C29	C34	1.526779
C29	N31	1.502007
C29	H30	1.090761
N31	H32	1.051386
N31	H33	1.025743
N31	H38	1.018322
C34	O36	1.346189
C34	O35	1.193180
O36	H37	0.967687

Total SCF energy

	Value	Units
Total Energy	-1406.19982224	Eh
Nuclear Repulsion	1870.33934434	Eh
Electronic Energy	-3276.53916657	Eh
One Electron Energy	-5623.33246500	Eh
Two Electron Energy	2346.79329843	Eh
Potential Energy	-2806.81531681	Eh
Kinetic Energy	1400.61549457	Eh
Virial Ratio	2.00398705
Dispersion correction	-0.083869349	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.72029	0.79039	1.51069
y	-4.05142	3.44316	-0.60825
z	-0.84068	1.84528	1.00460
μ [Debye]			4.86366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19982224	Eh
Nuclear Repulsion	1870.33934434	Eh
Zero point vibrational energy	0.31118418	Eh
Dispersion correction	-0.083869349	Eh

Report data

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