benthiavalicarb_CONF698_water

Title:	benthiavalicarb_CONF698_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399249
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_CONF698_water
S	1.094157	-0.519286	1.633431
F	5.436164	1.705591	0.010645
O	-2.056899	-2.124637	-1.647136
O	-0.884002	2.333588	0.200127
O	-0.751525	0.802158	-1.456735
N	-2.569361	0.928882	-0.121756
N	-1.756349	-1.694095	0.554085
N	1.438323	-1.982591	-0.465264
C	-4.559706	-0.493805	-0.045901
C	-3.206374	-0.223524	-0.721330
C	-2.278322	-1.438098	-0.659729
C	-0.624411	-2.575476	0.764208
C	-5.180676	-1.784065	-0.567848
C	-5.514122	0.674861	-0.269651
C	0.645067	-1.804737	0.526109
C	-0.675626	-3.194197	2.151275
C	-1.347474	1.322074	-0.527684
C	2.472014	-0.194760	0.645129
C	2.485847	-1.089015	-0.435412
C	0.408974	2.887256	-0.137645
C	3.458694	0.767468	0.824018
C	3.519729	-1.019489	-1.367197
C	0.948442	3.515063	1.127960
C	0.266191	3.887701	-1.266190
C	4.458124	0.797312	-0.121826
C	4.509619	-0.071056	-1.208491
H	-3.389502	-0.037535	-1.784041
H	-4.388190	-0.601341	1.031423
H	-0.659508	-3.367914	0.017941
H	-5.300920	-1.755465	-1.652623
H	-6.169653	-1.923284	-0.130972
H	-4.594837	-2.668344	-0.316003
H	-6.473446	0.471843	0.207388
H	-5.698180	0.828150	-1.335062
H	-5.143271	1.612694	0.144358
H	-2.977372	1.345826	0.701825
H	-1.978193	-1.054179	1.305258
H	-1.559194	-3.823513	2.245882
H	-0.716717	-2.438024	2.937711
H	0.203859	-3.813080	2.322520
H	1.072529	2.076492	-0.445769
H	3.453995	1.458878	1.656608
H	3.544489	-1.703435	-2.204762
H	1.030287	2.787563	1.936565
H	1.944709	3.913063	0.937387
H	0.319143	4.339197	1.468115
H	-0.126552	3.428518	-2.173180
H	1.243787	4.305838	-1.507333
H	-0.389555	4.712157	-0.982074
H	5.323667	0.001537	-1.917192

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	1.726426
S1	C15	1.755058
F2	C25	1.341298
O3	C11	1.222840
O4	C17	1.329540
O4	C20	1.446522
O5	C17	1.220083
N6	H36	1.009258
N6	C10	1.446829
N6	C17	1.346249
N7	C12	1.449920
N7	H37	1.011419
N7	C11	1.345858
N8	C19	1.377199
N8	C15	1.282072
C9	H28	1.096179
C9	C10	1.536478
C9	C14	1.525370
C9	C13	1.524075
C10	H27	1.094295
C10	C11	1.529793
C12	C15	1.504096
C12	H29	1.089084
C12	C16	1.519669
C13	H32	1.090221
C13	H30	1.091794
C13	H31	1.090100
C14	H34	1.092005
C14	H35	1.090167
C14	H33	1.090452
C16	H38	1.088890
C16	H39	1.091773
C16	H40	1.088960
C18	C21	1.389756
C18	C19	1.402659
C19	C22	1.393546
C20	C23	1.512258
C20	C24	1.514890
C20	H41	1.092055
C21	H42	1.082255
C21	C25	1.376362
C22	H43	1.081624
C22	C26	1.380071
C23	H44	1.090778
C23	H46	1.091293
C23	H45	1.089619
C24	H48	1.090267
C24	H49	1.091079
C24	H47	1.089829
C25	C26	1.391961
C26	H50	1.081758

Solvation input


CPCM Dielectric	-0.06602771Eh
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	-1588.57181379	Eh
Nuclear Repulsion	2725.93863803	Eh
Electronic Energy	-4314.51045182	Eh
One Electron Energy	-7596.58780880	Eh
Two Electron Energy	3282.07735698	Eh
Potential Energy	-3171.37572033	Eh
Kinetic Energy	1582.80390654	Eh
Virial Ratio	2.00364411
Dispersion correction	-0.029856146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.88448	33.59056	-1.29393
y	5.96368	-4.52483	1.43885
z	2.62860	0.95200	3.58061
μ [Debye]			10.34524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57181379	Eh
Final Single Point Energy	-1588.60166993
CPCM Dielectric	-0.06602771	Eh
Nuclear Repulsion	2725.93863803	Eh
Dispersion correction	-0.029856146	Eh

Report data

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