benthiavalicarb_CONF351_water

Title:	benthiavalicarb_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399273
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_CONF351_water
S	2.276570	-0.407284	-0.020252
F	7.364552	-0.625760	-0.720022
O	-1.537463	-0.570250	-1.303575
O	-5.063507	2.110127	-0.458811
O	-4.253185	1.833660	1.631420
N	-2.979787	1.442577	-0.213554
N	-0.467267	-0.976770	0.647968
N	2.492963	-2.978709	-0.003613
C	-0.683543	2.124962	0.473121
C	-1.782269	1.038541	0.473048
C	-1.264070	-0.250002	-0.155356
C	0.154711	-2.224441	0.267159
C	-1.163812	3.370685	1.206403
C	-0.196669	2.474634	-0.927707
C	1.636026	-2.030741	0.097091
C	-0.158363	-3.328606	1.266646
C	-4.110073	1.797111	0.420821
C	3.851067	-1.084681	-0.231302
C	3.763214	-2.484640	-0.191517
C	-6.388186	2.414139	0.029891
C	5.060679	-0.424363	-0.407871
C	4.920744	-3.248008	-0.335024
C	-7.133631	1.134307	0.353758
C	-7.065952	3.209947	-1.064023
C	6.174826	-1.219693	-0.545596
C	6.131694	-2.610669	-0.512573
H	-2.043030	0.832534	1.512892
H	0.158082	1.712997	1.039268
H	-0.247024	-2.506220	-0.708643
H	-1.495713	3.142125	2.220012
H	-1.986999	3.857811	0.680911
H	-0.353478	4.096888	1.280763
H	0.241867	1.624136	-1.451019
H	0.573084	3.245204	-0.872546
H	-1.003296	2.869495	-1.548732
H	-2.968873	1.447660	-1.222710
H	-0.344605	-0.673994	1.605477
H	-1.234900	-3.482248	1.322385
H	0.210590	-3.075653	2.260901
H	0.300810	-4.265358	0.959031
H	-6.303595	3.033893	0.925178
H	5.135838	0.654610	-0.437643
H	4.867712	-4.327973	-0.306311
H	-6.647247	0.560687	1.142256
H	-8.140043	1.374285	0.697280
H	-7.224179	0.500204	-0.529666
H	-7.164054	2.627353	-1.981425
H	-6.521249	4.126808	-1.290744
H	-8.067346	3.491294	-0.739220
H	7.044160	-3.180694	-0.625797

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	C18	1.726977
S1	C15	1.749194
F2	C25	1.341130
O3	C11	1.222992
O4	C20	1.444309
O4	C17	1.334454
O5	C17	1.219576
N6	C17	1.343753
N6	H36	1.009228
N6	C10	1.438303
N7	H37	1.011703
N7	C12	1.445183
N7	C11	1.344774
N8	C15	1.281845
N8	C19	1.375845
C9	C13	1.523216
C9	C10	1.545157
C9	H28	1.094792
C9	C14	1.523692
C10	H27	1.091655
C10	C11	1.524390
C12	C16	1.521897
C12	C15	1.503575
C12	H29	1.092236
C13	H30	1.090780
C13	H31	1.091362
C13	H32	1.090661
C14	H34	1.090569
C14	H33	1.090649
C14	H35	1.091895
C16	H39	1.090254
C16	H40	1.087645
C16	H38	1.088873
C18	C21	1.389373
C18	C19	1.403277
C19	C22	1.393987
C20	H41	1.092149
C20	C24	1.513052
C20	C23	1.516096
C21	C25	1.375806
C21	H42	1.081997
C22	C26	1.379900
C22	H43	1.081647
C23	H46	1.091203
C23	H45	1.090166
C23	H44	1.089651
C24	H48	1.090293
C24	H49	1.089699
C24	H47	1.091177
C25	C26	1.392036
C26	H50	1.081824

Solvation input


CPCM Dielectric	-0.04763461Eh
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	-1588.57256790	Eh
Nuclear Repulsion	2502.40691901	Eh
Electronic Energy	-4090.97948691	Eh
One Electron Energy	-7148.28555352	Eh
Two Electron Energy	3057.30606661	Eh
Potential Energy	-3171.38367194	Eh
Kinetic Energy	1582.81110404	Eh
Virial Ratio	2.00364002
Dispersion correction	-0.024822762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.78387	47.94843	0.16456
y	17.47266	-17.17881	0.29385
z	4.57348	-3.78249	0.79099
μ [Debye]			2.18520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5725679	Eh
Final Single Point Energy	-1588.59739066
CPCM Dielectric	-0.04763461	Eh
Nuclear Repulsion	2502.40691901	Eh
Dispersion correction	-0.024822762	Eh

Report data

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