/GSH GSH-H_tc_011_OptFreq

Title:	/GSH GSH-H_tc_011_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302830
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_011_OptFreq
N	-2.899696	1.854410	1.056733
H	-3.789253	1.618396	1.479370
C	-2.506857	3.241235	1.160350
H	-1.619428	3.380351	1.784728
C	-3.644707	4.011834	1.804117
O	-4.665483	3.510742	2.186259
C	-2.167513	0.833548	0.577837
C	-0.846943	1.177458	-0.130661
O	-2.519882	-0.331998	0.625229
N	-0.030703	-0.018431	-0.053481
H	-0.314809	1.997364	0.350174
C	-1.183043	1.522823	-1.587401
H	-0.557782	-0.878928	0.029263
H	-1.671787	0.662698	-2.044581
H	-1.870241	2.367385	-1.613213
O	-3.350906	5.312190	1.889015
H	-4.095351	5.762811	2.311026
H	-2.303467	3.698085	0.188465
S	0.304788	1.954564	-2.542050
H	-0.304989	2.017763	-3.730953
C	1.294943	0.004447	-0.032286
O	1.929436	1.076258	-0.005307
C	2.014570	-1.323318	-0.117437
H	2.751290	-1.360308	0.688127
H	1.315415	-2.145684	0.035618
C	2.702461	-1.517689	-1.479836
H	3.022520	-2.555945	-1.563145
H	1.990820	-1.343552	-2.293486
C	3.958774	-0.676490	-1.713308
H	4.610863	-0.737621	-0.837783
N	3.632542	0.770031	-1.893154
H	3.032764	0.915457	-2.706021
H	3.054707	1.071691	-1.038083
C	4.765299	-1.215315	-2.894522
O	4.956318	-2.378511	-3.076241
O	5.244615	-0.222915	-3.666039
H	5.776866	-0.613596	-4.374130
H	4.470397	1.333794	-2.016320

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	1.445110
N1	C7	1.344467
N1	H2	1.012737
C3	C5	1.517551
C3	H4	1.093952
C3	H18	1.092996
C5	O16	1.335834
C5	O6	1.199629
C7	C8	1.537579
C7	O9	1.218568
C8	C12	1.534383
C8	N10	1.449950
C8	H11	1.089318
N10	C21	1.326013
N10	H13	1.012479
C12	S19	1.819724
C12	H14	1.089816
C12	H15	1.089125
O16	H17	0.967135
S19	H20	1.337652
C21	C23	1.512638
C21	O22	1.245828
C23	C26	1.538540
C23	H24	1.092272
C23	H25	1.090197
C26	C29	1.529852
C26	H28	1.094889
C26	H27	1.089658
C29	C34	1.528425
C29	N31	1.493718
C29	H30	1.093390
N31	H33	1.075192
N31	H32	1.020605
N31	H38	1.017349
C34	O36	1.345303
C34	O35	1.192701
O36	H37	0.968151

Total SCF energy

	Value	Units
Total Energy	-1406.24509706	Eh
Nuclear Repulsion	1763.99095420	Eh
Electronic Energy	-3170.23605125	Eh
One Electron Energy	-5411.99688299	Eh
Two Electron Energy	2241.76083174	Eh
Potential Energy	-2806.89324312	Eh
Kinetic Energy	1400.64814607	Eh
Virial Ratio	2.00399597
Dispersion correction	-0.077881928	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.55318	-3.34317	3.21001
y	-2.12143	2.65325	0.53182
z	-3.62438	2.00305	-1.62133
μ [Debye]			9.24031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24509706	Eh
Nuclear Repulsion	1763.9909542	Eh
Zero point vibrational energy	0.30985587	Eh
Dispersion correction	-0.077881928	Eh

Report data

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