benthiavalicarb_CONF983_water

Title:	benthiavalicarb_CONF983_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399230
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_CONF983_water
S	1.251021	-0.900319	-1.358221
F	5.727964	1.305095	-0.103146
O	-1.184186	-0.574184	0.973345
O	-1.669046	2.962276	0.036289
O	-1.341802	1.488108	-1.639488
N	-2.982740	1.172392	-0.108707
N	-1.506661	-2.044594	-0.700824
N	1.730791	-2.314352	0.745101
C	-4.360426	-0.855145	0.217111
C	-3.109379	-0.230303	-0.428533
C	-1.842085	-0.963371	0.016121
C	-0.409960	-2.923196	-0.334071
C	-5.620796	-0.133346	-0.247376
C	-4.305488	-0.928696	1.740318
C	0.857922	-2.131186	-0.174720
C	-0.717268	-3.792937	0.875474
C	-1.938207	1.848552	-0.641651
C	2.713543	-0.586935	-0.496591
C	2.796386	-1.454253	0.603291
C	-0.460617	3.684502	-0.295551
C	3.692080	0.364163	-0.762927
C	3.895895	-1.378425	1.455267
C	0.740700	2.980289	0.304891
C	-0.637423	5.083969	0.249547
C	4.757107	0.403473	0.108920
C	4.880869	-0.444210	1.205294
H	-3.224429	-0.337431	-1.510156
H	-4.404680	-1.878876	-0.165445
H	-0.264605	-3.580259	-1.195624
H	-5.699404	0.866533	0.182105
H	-6.506633	-0.689875	0.061404
H	-5.652766	-0.036760	-1.333820
H	-3.508196	-1.579021	2.101174
H	-5.244526	-1.334317	2.119744
H	-4.175569	0.052393	2.203395
H	-3.280999	1.457605	0.813974
H	-2.107591	-2.333537	-1.458957
H	-0.853716	-3.204808	1.781144
H	0.084131	-4.509083	1.047736
H	-1.629878	-4.357342	0.688377
H	-0.361657	3.732439	-1.381576
H	3.630243	1.042746	-1.603818
H	3.972776	-2.042540	2.305427
H	0.673457	2.949382	1.393430
H	0.849997	1.958825	-0.060788
H	1.649956	3.520626	0.040940
H	0.243874	5.678308	0.010257
H	-0.752867	5.081420	1.334210
H	-1.501409	5.580717	-0.191918
H	5.743749	-0.362912	1.852413

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	1.726148
S1	C15	1.752209
F2	C25	1.341811
O3	C11	1.224980
O4	C17	1.331327
O4	C20	1.446385
O5	C17	1.217086
N6	H36	1.010765
N6	C17	1.353614
N6	C10	1.444257
N7	H37	1.009639
N7	C11	1.339986
N7	C12	1.452309
N8	C19	1.376725
N8	C15	1.281218
C9	H28	1.093770
C9	C14	1.525971
C9	C13	1.524885
C9	C10	1.540260
C10	H27	1.092987
C10	C11	1.530078
C12	C16	1.521147
C12	C15	1.503395
C12	H29	1.093222
C13	H32	1.091197
C13	H30	1.091050
C13	H31	1.090769
C14	H33	1.090328
C14	H34	1.091002
C14	H35	1.092637
C16	H39	1.088476
C16	H40	1.089227
C16	H38	1.088463
C18	C21	1.390344
C18	C19	1.403155
C19	C22	1.393030
C20	H41	1.091577
C20	C23	1.516446
C20	C24	1.512250
C21	H42	1.082311
C21	C25	1.376933
C22	H43	1.081541
C22	C26	1.380369
C23	H46	1.090129
C23	H44	1.091052
C23	H45	1.090438
C24	H47	1.089579
C24	H48	1.090792
C24	H49	1.090010
C25	C26	1.391373
C26	H50	1.081635

Solvation input


CPCM Dielectric	-0.05510324Eh
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	-1588.56937492	Eh
Nuclear Repulsion	2678.93824797	Eh
Electronic Energy	-4267.50762289	Eh
One Electron Energy	-7504.15186401	Eh
Two Electron Energy	3236.64424112	Eh
Potential Energy	-3171.37645646	Eh
Kinetic Energy	1582.80708154	Eh
Virial Ratio	2.00364055
Dispersion correction	-0.027912216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.97860	34.94403	-2.03456
y	4.09333	-5.31623	-1.22290
z	8.97459	-9.56657	-0.59197
μ [Debye]			6.21851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.56937492	Eh
Final Single Point Energy	-1588.59728714
CPCM Dielectric	-0.05510324	Eh
Nuclear Repulsion	2678.93824797	Eh
Dispersion correction	-0.027912216	Eh

Report data

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