benthiavalicarb_CONF766_water

Title:	benthiavalicarb_CONF766_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399237
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_CONF766_water
S	1.146336	-0.146602	-0.254340
F	6.142565	1.017170	-0.633009
O	-2.195363	-2.176364	-1.683920
O	-1.607931	2.593882	0.542510
O	-1.459844	1.727651	-1.539979
N	-2.927465	0.910386	-0.019432
N	-1.398860	-1.356236	0.269132
N	2.069379	-2.446263	0.467063
C	-4.661411	-0.807511	-0.410561
C	-3.287432	-0.239052	-0.811236
C	-2.232636	-1.345406	-0.785625
C	-0.397630	-2.370959	0.502361
C	-5.750914	0.240354	-0.601672
C	-4.697923	-1.390273	0.998666
C	0.977235	-1.800817	0.281534
C	-0.531653	-2.951891	1.904413
C	-1.951471	1.750765	-0.426379
C	2.861031	-0.347159	-0.204296
C	3.164045	-1.656374	0.199817
C	-0.595823	3.594514	0.287952
C	3.851185	0.583962	-0.496603
C	4.497315	-2.049913	0.304547
C	0.230809	3.706454	1.550073
C	-1.270975	4.892948	-0.098377
C	5.151373	0.151589	-0.371404
C	5.494320	-1.140348	0.016807
H	-3.364433	0.069177	-1.855969
H	-4.852982	-1.620799	-1.115291
H	-0.545136	-3.167236	-0.229623
H	-5.671288	1.049072	0.126319
H	-6.734829	-0.212990	-0.477135
H	-5.712931	0.680581	-1.599338
H	-4.004447	-2.222648	1.125124
H	-5.696508	-1.771949	1.213616
H	-4.471912	-0.645919	1.765682
H	-3.260271	0.978921	0.932092
H	-1.567719	-0.700177	1.019868
H	-0.397983	-2.179738	2.662794
H	0.211655	-3.728506	2.070402
H	-1.519461	-3.394432	2.027939
H	0.045056	3.256528	-0.527664
H	3.625171	1.596901	-0.803169
H	4.745444	-3.057173	0.610647
H	1.017604	4.446408	1.404414
H	-0.371672	4.022525	2.403062
H	0.710552	2.757712	1.793849
H	-1.909648	5.261742	0.705791
H	-1.877502	4.776635	-0.997273
H	-0.517906	5.653778	-0.304101
H	6.536362	-1.420768	0.092900

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	1.727109
S1	C15	1.747050
F2	C25	1.341689
O3	C11	1.224261
O4	C20	1.445831
O4	C17	1.329516
O5	C17	1.217512
N6	H36	1.010374
N6	C17	1.350706
N6	C10	1.441436
N7	C11	1.344549
N7	H37	1.011203
N7	C12	1.444479
N8	C15	1.282108
N8	C19	1.376095
C9	C14	1.525407
C9	C10	1.539969
C9	H28	1.093060
C9	C13	1.523667
C10	C11	1.528813
C10	H27	1.091971
C12	C16	1.523547
C12	C15	1.504686
C12	H29	1.091611
C13	H31	1.090467
C13	H32	1.091137
C13	H30	1.091025
C14	H33	1.090756
C14	H35	1.092455
C14	H34	1.090437
C16	H38	1.090518
C16	H39	1.087745
C16	H40	1.089434
C18	C21	1.390264
C18	C19	1.403271
C19	C22	1.394077
C20	C23	1.512878
C20	H41	1.090958
C20	C24	1.513609
C21	C25	1.375903
C21	H42	1.082179
C22	C26	1.379899
C22	H43	1.081590
C23	H46	1.090730
C23	H45	1.091089
C23	H44	1.089860
C24	H47	1.091145
C24	H48	1.090604
C24	H49	1.090091
C25	C26	1.391913
C26	H50	1.081793

Solvation input


CPCM Dielectric	-0.05460773Eh
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	-1588.57133519	Eh
Nuclear Repulsion	2632.44756454	Eh
Electronic Energy	-4221.01889973	Eh
One Electron Energy	-7408.33467982	Eh
Two Electron Energy	3187.31578009	Eh
Potential Energy	-3171.37920322	Eh
Kinetic Energy	1582.80786804	Eh
Virial Ratio	2.00364129
Dispersion correction	-0.026773368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.87763	38.61945	-1.25818
y	8.58944	-7.41460	1.17484
z	12.92392	-9.69478	3.22914
μ [Debye]			9.30125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57133519	Eh
Final Single Point Energy	-1588.59810856
CPCM Dielectric	-0.05460773	Eh
Nuclear Repulsion	2632.44756454	Eh
Dispersion correction	-0.026773368	Eh

Report data

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