benthiavalicarb_CONF129_water

Title:	benthiavalicarb_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399286
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_CONF129_water
S	1.977084	-0.618634	-1.384192
F	5.511749	-4.292796	-2.038908
O	-0.842400	-0.929453	0.940700
O	-4.236144	2.506116	1.523147
O	-2.696511	2.961717	-0.064755
N	-3.314788	0.831143	0.414678
N	-0.163299	0.988067	-0.014703
N	2.806573	-0.704540	1.060766
C	-2.962482	-1.133849	-1.027867
C	-2.405984	0.196611	-0.517750
C	-1.063905	0.015036	0.192777
C	1.090709	1.030837	0.705797
C	-2.004416	-1.743699	-2.045773
C	-4.339728	-0.949340	-1.653348
C	1.974120	-0.107687	0.290540
C	1.782762	2.363625	0.450796
C	-3.358688	2.166021	0.580083
C	3.233691	-1.739050	-0.997730
C	3.542134	-1.639899	0.367622
C	-4.331358	3.896073	1.909874
C	3.882573	-2.633556	-1.839274
C	4.529579	-2.461731	0.907397
C	-3.209877	4.245802	2.867289
C	-5.698248	4.068550	2.535192
C	4.853411	-3.419892	-1.262118
C	5.189279	-3.354427	0.086704
H	-2.279966	0.860132	-1.376803
H	-3.055693	-1.818396	-0.178625
H	0.911303	0.925937	1.778893
H	-2.395237	-2.693931	-2.410585
H	-1.014181	-1.942220	-1.634126
H	-1.881479	-1.084642	-2.907925
H	-4.700431	-1.899054	-2.049804
H	-4.305570	-0.237760	-2.481299
H	-5.081852	-0.596193	-0.938018
H	-3.845917	0.240249	1.038335
H	-0.428126	1.794435	-0.562015
H	1.154347	3.184313	0.797025
H	1.992019	2.510956	-0.609245
H	2.724088	2.407344	0.994696
H	-4.265479	4.519009	1.015539
H	3.649197	-2.713836	-2.892630
H	4.777839	-2.397121	1.958274
H	-3.267299	3.644885	3.776373
H	-2.225993	4.103349	2.420284
H	-3.289714	5.294546	3.154213
H	-6.495595	3.827564	1.831801
H	-5.828047	5.107013	2.838952
H	-5.815770	3.444387	3.422385
H	5.961682	-4.000751	0.481657

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	1.750943
S1	C18	1.727352
F2	C25	1.341183
O3	C11	1.224954
O4	C17	1.332278
O4	C20	1.445892
O5	C17	1.219601
N6	C17	1.345803
N6	C10	1.448440
N6	H36	1.010050
N7	H37	1.009907
N7	C11	1.341987
N7	C12	1.446888
N8	C15	1.281585
N8	C19	1.377097
C9	C10	1.529717
C9	H28	1.094762
C9	C14	1.523836
C9	C13	1.525103
C10	H27	1.092755
C10	C11	1.529377
C12	C15	1.499697
C12	H29	1.093035
C12	C16	1.523249
C13	H32	1.092143
C13	H30	1.090307
C13	H31	1.090610
C14	H34	1.092253
C14	H33	1.090523
C14	H35	1.089568
C16	H38	1.090096
C16	H40	1.088041
C16	H39	1.090496
C18	C21	1.389023
C18	C19	1.403266
C19	C22	1.393489
C20	C24	1.512997
C20	H41	1.091890
C20	C23	1.515478
C21	C25	1.376212
C21	H42	1.081882
C22	C26	1.380452
C22	H43	1.081735
C23	H46	1.090213
C23	H44	1.091253
C23	H45	1.090016
C24	H48	1.089735
C24	H49	1.091101
C24	H47	1.090227
C25	C26	1.391551
C26	H50	1.081817

Solvation input


CPCM Dielectric	-0.04617211Eh
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	-1588.57299223	Eh
Nuclear Repulsion	2545.67908535	Eh
Electronic Energy	-4134.25207758	Eh
One Electron Energy	-7235.83260719	Eh
Two Electron Energy	3101.58052962	Eh
Potential Energy	-3171.38355048	Eh
Kinetic Energy	1582.81055825	Eh
Virial Ratio	2.00364063
Dispersion correction	-0.025049181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.07162	40.82300	-1.24862
y	25.43816	-23.86957	1.56859
z	8.87196	-9.25299	-0.38102
μ [Debye]			5.18720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57299223	Eh
Final Single Point Energy	-1588.59804141
CPCM Dielectric	-0.04617211	Eh
Nuclear Repulsion	2545.67908535	Eh
Dispersion correction	-0.025049181	Eh

Report data

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