benthiavalicarb_CONF167_water

Title:	benthiavalicarb_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399282
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_CONF167_water
S	1.462877	-1.813652	-1.247447
F	5.393077	1.494047	-0.978521
O	-2.305847	-2.087687	-1.775066
O	-0.874184	2.217852	0.703415
O	-0.682468	0.955970	-1.162947
N	-2.547332	0.887258	0.110057
N	-1.696726	-1.728296	0.375788
N	1.189618	-1.189558	1.235831
C	-4.622242	-0.399915	-0.275115
C	-3.172349	-0.122787	-0.711080
C	-2.338417	-1.405037	-0.759371
C	-0.608558	-2.684418	0.457608
C	-5.481170	0.849038	-0.444235
C	-4.756899	-0.965207	1.134944
C	0.671232	-1.904314	0.303369
C	-0.655079	-3.454079	1.765609
C	-1.312911	1.335689	-0.191694
C	2.581305	-0.682206	-0.577775
C	2.272083	-0.479345	0.776685
C	0.425974	2.817589	0.500879
C	3.638056	-0.028721	-1.200554
C	3.045765	0.401652	1.531329
C	0.899866	3.273004	1.863401
C	0.323661	3.961138	-0.487615
C	4.366688	0.836740	-0.417257
C	4.094468	1.066084	0.929052
H	-3.216250	0.227022	-1.746561
H	-4.990686	-1.153329	-0.977012
H	-0.710502	-3.386514	-0.369496
H	-5.217000	1.630287	0.271223
H	-6.531601	0.606156	-0.281014
H	-5.388799	1.267546	-1.447483
H	-5.810660	-1.121610	1.367634
H	-4.360604	-0.288539	1.895351
H	-4.257705	-1.926578	1.248699
H	-3.029164	1.256944	0.916119
H	-1.752017	-1.075125	1.144975
H	-1.576005	-4.031683	1.822484
H	-0.613407	-2.787454	2.625695
H	0.184223	-4.145029	1.828552
H	1.112132	2.058100	0.120416
H	3.883260	-0.181306	-2.243299
H	2.816179	0.567743	2.575318
H	0.252129	4.049612	2.274592
H	0.942397	2.445482	2.572574
H	1.904402	3.686662	1.777734
H	-0.358460	4.732526	-0.126894
H	-0.018869	3.627161	-1.466656
H	1.304343	4.417860	-0.621667
H	4.704862	1.760217	1.491321

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	1.726126
S1	C15	1.743546
F2	C25	1.341844
O3	C11	1.224217
O4	C17	1.331132
O4	C20	1.446069
O5	C17	1.218596
N6	C17	1.347568
N6	H36	1.009240
N6	C10	1.443989
N7	C12	1.450853
N7	H37	1.010613
N7	C11	1.343447
N8	C19	1.373662
N8	C15	1.284167
C9	C13	1.525202
C9	C10	1.539174
C9	H28	1.093638
C9	C14	1.525108
C10	H27	1.093853
C10	C11	1.530340
C12	C15	1.506723
C12	H29	1.089694
C12	C16	1.518357
C13	H32	1.090957
C13	H31	1.090430
C13	H30	1.091795
C14	H33	1.090421
C14	H35	1.089206
C14	H34	1.092313
C16	H38	1.088561
C16	H39	1.088978
C16	H40	1.088945
C18	C19	1.404042
C18	C21	1.389827
C19	C22	1.394355
C20	C23	1.512760
C20	C24	1.515022
C20	H41	1.091965
C21	C25	1.376038
C21	H42	1.082000
C22	H43	1.081762
C22	C26	1.379850
C23	H45	1.090655
C23	H44	1.091678
C23	H46	1.089745
C24	H49	1.090093
C24	H47	1.091077
C24	H48	1.089674
C25	C26	1.392570
C26	H50	1.081919

Solvation input


CPCM Dielectric	-0.05143157Eh
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	-1588.56958745	Eh
Nuclear Repulsion	2732.24164124	Eh
Electronic Energy	-4320.81122868	Eh
One Electron Energy	-7609.16697430	Eh
Two Electron Energy	3288.35574561	Eh
Potential Energy	-3171.37401016	Eh
Kinetic Energy	1582.80442272	Eh
Virial Ratio	2.00364237
Dispersion correction	-0.030544489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.29579	33.34064	-0.95515
y	10.12374	-9.08671	1.03703
z	14.95071	-12.17619	2.77451
μ [Debye]			7.91053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.56958745	Eh
Final Single Point Energy	-1588.60013193
CPCM Dielectric	-0.05143157	Eh
Nuclear Repulsion	2732.24164124	Eh
Dispersion correction	-0.030544489	Eh

Report data

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