/GSH GSH-H_ct_186_OptFreq

Title:	/GSH GSH-H_ct_186_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302949
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_ct_186_OptFreq
N	-3.139831	-1.383857	-0.613284
H	-2.965194	-2.362143	-0.461019
C	-4.479917	-0.981519	-1.033472
H	-4.392535	-0.160353	-1.746754
C	-5.330755	-0.559714	0.169500
O	-6.290648	-1.172243	0.529856
C	-2.198221	-0.479562	-0.301617
C	-0.885625	-1.038660	0.261605
O	-2.373355	0.727762	-0.395993
N	0.049185	0.068116	0.284949
H	-0.522108	-1.823625	-0.406483
C	-1.133766	-1.628920	1.663631
H	-0.387526	0.983405	0.322793
H	-1.808122	-2.483238	1.602766
H	-0.191175	-2.000115	2.068182
O	-4.892602	0.531657	0.821978
H	-4.129605	0.922358	0.365022
H	-4.966745	-1.826266	-1.512360
S	-1.738197	-0.433385	2.873538
H	-3.002202	-0.362461	2.435478
C	1.374467	0.041039	0.237367
O	2.015448	1.108439	0.279724
C	2.089402	-1.291002	0.102069
H	1.516176	-2.072505	0.598797
H	2.092192	-1.553071	-0.961592
C	3.512511	-1.308832	0.679759
H	3.808173	-2.349301	0.813341
H	3.518073	-0.852298	1.672182
C	4.617197	-0.656882	-0.162242
H	5.582855	-0.903536	0.283308
N	4.486005	0.826768	-0.227539
H	3.432733	1.066450	-0.013893
H	5.086727	1.297107	0.443105
C	4.652729	-1.151960	-1.604740
O	4.648834	-0.407307	-2.548081
O	4.698893	-2.478308	-1.668043
H	4.769720	-2.747011	-2.595790
H	4.720263	1.135336	-1.176079

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	1.460912
N1	C7	1.342205
N1	H2	1.005349
C3	C5	1.532640
C3	H4	1.091201
C3	H18	1.086247
C5	O16	1.344915
C5	O6	1.194338
C7	C8	1.533857
C7	O9	1.223605
C8	C12	1.541317
C8	N10	1.448920
C8	H11	1.093003
N10	C21	1.326412
N10	H13	1.014841
C12	S19	1.805136
C12	H15	1.090837
C12	H14	1.090101
O16	H17	0.971401
S19	H20	1.339640
C21	C23	1.517818
C21	O22	1.245790
C23	C26	1.535996
C23	H25	1.095474
C23	H24	1.089070
C26	C29	1.534384
C26	H28	1.092409
C26	H27	1.089879
C29	C34	1.525505
C29	N31	1.490870
C29	H30	1.091718
N31	H32	1.101124
N31	H38	1.024607
N31	H33	1.015800
C34	O36	1.328660
C34	O35	1.201838
O36	H37	0.968469

Total SCF energy

	Value	Units
Total Energy	-1406.23764210	Eh
Nuclear Repulsion	1782.64148716	Eh
Electronic Energy	-3188.87912926	Eh
One Electron Energy	-5448.88396501	Eh
Two Electron Energy	2260.00483574	Eh
Potential Energy	-2806.86757783	Eh
Kinetic Energy	1400.62993572	Eh
Virial Ratio	2.00400370
Dispersion correction	-0.078953883	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.21657	-6.80013	6.41643
y	-5.60603	4.11282	-1.49321
z	-0.62676	-0.69963	-1.32639
μ [Debye]			17.08111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2376421	Eh
Final Single Point Energy	-1406.3220551
Nuclear Repulsion	1782.64148716	Eh
Zero point vibrational energy	0.30968535	Eh
Dispersion correction	-0.078953883	Eh


Total enthalpy	-1405.98859794	Eh
Final Gibbs free energy	-1406.05422469	Eh

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