benthiavalicarb_CONF130_water

Title:	benthiavalicarb_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399285
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF130_water
S	1.989884	-0.537658	-1.341747
F	5.396700	-4.303003	-2.126465
O	-0.858460	-0.937646	0.911936
O	-4.265911	2.454107	1.520118
O	-2.667714	2.985922	0.016595
N	-3.313802	0.835773	0.355864
N	-0.142058	1.016020	0.063563
N	2.793731	-0.753996	1.103949
C	-2.890847	-1.066435	-1.147808
C	-2.362690	0.245013	-0.562742
C	-1.051773	0.039026	0.198351
C	1.095416	1.014861	0.813716
C	-1.887639	-1.636569	-2.145031
C	-4.240300	-0.862424	-1.825464
C	1.979935	-0.106506	0.355395
C	1.796663	2.356314	0.645534
C	-3.355198	2.160092	0.593346
C	3.218021	-1.701093	-0.996675
C	3.517792	-1.670181	0.373931
C	-4.383646	3.826282	1.960137
C	3.841754	-2.581433	-1.871166
C	4.479854	-2.540628	0.882696
C	-3.298768	4.143881	2.969718
C	-5.772219	3.964835	2.544680
C	4.778016	-3.426944	-1.321240
C	5.112940	-3.422126	0.029385
H	-2.206137	0.943829	-1.388624
H	-3.018224	-1.783113	-0.329919
H	0.891046	0.853791	1.875294
H	-2.259873	-2.572974	-2.561429
H	-0.915731	-1.849544	-1.698546
H	-1.729322	-0.945913	-2.976058
H	-4.580289	-1.798137	-2.270762
H	-4.172265	-0.121392	-2.624929
H	-5.014037	-0.536623	-1.130949
H	-3.865520	0.216341	0.932196
H	-0.381531	1.843654	-0.462780
H	2.027717	2.559333	-0.400593
H	2.727059	2.366956	1.209584
H	1.163697	3.159676	1.022615
H	-4.291911	4.485661	1.094746
H	3.609726	-2.612261	-2.927365
H	4.725735	-2.525794	1.935927
H	-2.299437	4.024123	2.551873
H	-3.395416	5.180010	3.294687
H	-3.383977	3.507338	3.851725
H	-6.541950	3.745112	1.804627
H	-5.921953	4.989693	2.883359
H	-5.914909	3.305731	3.402226
H	5.862649	-4.107837	0.400813

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.751080
S1	C18	1.726550
F2	C25	1.341133
O3	C11	1.224933
O4	C17	1.332197
O4	C20	1.445802
O5	C17	1.219537
N6	C17	1.346080
N6	C10	1.448257
N6	H36	1.010073
N7	H37	1.009635
N7	C11	1.341740
N7	C12	1.447091
N8	C15	1.281343
N8	C19	1.377166
C9	C10	1.530081
C9	H28	1.094895
C9	C14	1.523766
C9	C13	1.525101
C10	H27	1.093130
C10	C11	1.529770
C12	C15	1.499965
C12	H29	1.093004
C12	C16	1.523000
C13	H32	1.092097
C13	H30	1.090321
C13	H31	1.090556
C14	H34	1.092200
C14	H33	1.090615
C14	H35	1.089572
C16	H40	1.090058
C16	H39	1.088073
C16	H38	1.090406
C18	C21	1.388804
C18	C19	1.403346
C19	C22	1.393586
C20	H41	1.091832
C20	C24	1.512952
C20	C23	1.515613
C21	C25	1.376188
C21	H42	1.081824
C22	C26	1.380571
C22	H43	1.081653
C23	H44	1.089770
C23	H45	1.090188
C23	H46	1.091047
C24	H47	1.090157
C24	H48	1.089705
C24	H49	1.090946
C25	C26	1.391541
C26	H50	1.081768

Solvation input


CPCM Dielectric	-0.04615296Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.57288483	Eh
Nuclear Repulsion	2549.19191396	Eh
Electronic Energy	-4137.76479879	Eh
One Electron Energy	-7242.86360867	Eh
Two Electron Energy	3105.09880988	Eh
Potential Energy	-3171.38955132	Eh
Kinetic Energy	1582.81666649	Eh
Virial Ratio	2.00363669
Dispersion correction	-0.025120647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.66439	40.44329	-1.22110
y	25.26333	-23.67839	1.58494
z	8.92975	-9.29958	-0.36983
μ [Debye]			5.17174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57288483	Eh
Final Single Point Energy	-1588.59800548
CPCM Dielectric	-0.04615296	Eh
Nuclear Repulsion	2549.19191396	Eh
Dispersion correction	-0.025120647	Eh

Report data

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