benthiavalicarb_CONF402_water

Title:	benthiavalicarb_CONF402_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399267
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_CONF402_water
S	2.534138	-2.064483	-2.126200
F	6.958963	-1.419374	0.418883
O	-0.421655	0.488472	-1.197295
O	-3.536088	3.561505	0.027712
O	-4.627277	1.641520	0.504655
N	-2.369047	1.705128	0.238122
N	-1.150072	-1.566918	-0.650238
N	1.528560	-1.920270	0.241326
C	-1.561702	0.086015	1.948285
C	-2.110207	0.318063	0.521459
C	-1.150027	-0.232907	-0.525816
C	-0.201983	-2.254196	-1.493590
C	-2.598610	0.473337	2.994632
C	-0.245828	0.813286	2.196081
C	1.204455	-2.059460	-0.990243
C	-0.539470	-3.738396	-1.554215
C	-3.595869	2.251375	0.277568
C	3.623708	-1.850847	-0.801962
C	2.888629	-1.786860	0.391140
C	-4.765335	4.316386	-0.038403
C	5.007894	-1.733408	-0.825029
C	3.556738	-1.590620	1.598062
C	-5.416535	4.142727	-1.395755
C	-4.390672	5.756116	0.237865
C	5.623549	-1.542606	0.391060
C	4.931200	-1.466695	1.596163
H	-3.051946	-0.227633	0.434284
H	-1.387996	-0.989842	2.045183
H	-0.266368	-1.844673	-2.505004
H	-2.235745	0.220641	3.991830
H	-3.541642	-0.053759	2.844099
H	-2.802398	1.545367	2.988410
H	0.113524	0.599949	3.203406
H	-0.362601	1.895928	2.119206
H	0.541369	0.511472	1.504658
H	-1.578190	2.305901	0.053537
H	-1.721953	-2.121166	-0.028189
H	-0.491190	-4.193080	-0.564698
H	0.160302	-4.261166	-2.204031
H	-1.541022	-3.881692	-1.958564
H	-5.439625	3.966523	0.746121
H	5.580720	-1.782015	-1.741407
H	3.000325	-1.534079	2.523959
H	-6.325511	4.742619	-1.444119
H	-4.752529	4.477304	-2.194392
H	-5.696628	3.107583	-1.589135
H	-3.924846	5.868962	1.217072
H	-5.289353	6.372391	0.225689
H	-3.708537	6.146499	-0.519044
H	5.473164	-1.311296	2.519325

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	C15	1.748851
S1	C18	1.728123
F2	C25	1.341376
O3	C11	1.225478
O4	C17	1.335081
O4	C20	1.444045
O5	C17	1.219547
N6	C17	1.343516
N6	C10	1.439176
N6	H36	1.010176
N7	C11	1.339801
N7	C12	1.443075
N7	H37	1.010536
N8	C15	1.281086
N8	C19	1.374784
C9	C13	1.523167
C9	H28	1.094089
C9	C10	1.546136
C9	C14	1.523762
C10	H27	1.091905
C10	C11	1.523909
C12	C15	1.506436
C12	H29	1.093075
C12	C16	1.523293
C13	H30	1.090839
C13	H32	1.091245
C13	H31	1.090779
C14	H33	1.090573
C14	H34	1.091632
C14	H35	1.090338
C16	H39	1.088683
C16	H38	1.090052
C16	H40	1.089559
C18	C19	1.402829
C18	C21	1.389351
C19	C22	1.393392
C20	C23	1.515461
C20	C24	1.513116
C20	H41	1.092039
C21	H42	1.081777
C21	C25	1.376339
C22	C26	1.380039
C22	H43	1.081701
C23	H44	1.090159
C23	H46	1.089666
C23	H45	1.091177
C24	H47	1.090218
C24	H48	1.089757
C24	H49	1.091155
C25	C26	1.391899
C26	H50	1.081712

Solvation input


CPCM Dielectric	-0.04929472Eh
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	-1588.57306780	Eh
Nuclear Repulsion	2526.14204809	Eh
Electronic Energy	-4114.71511589	Eh
One Electron Energy	-7197.06973285	Eh
Two Electron Energy	3082.35461696	Eh
Potential Energy	-3171.37377396	Eh
Kinetic Energy	1582.80070616	Eh
Virial Ratio	2.00364693
Dispersion correction	-0.025454285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.14869	43.91443	-0.23427
y	20.28378	-21.54847	-1.26469
z	11.01190	-10.74617	0.26573
μ [Debye]			3.33831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5730678	Eh
Final Single Point Energy	-1588.59852208
CPCM Dielectric	-0.04929472	Eh
Nuclear Repulsion	2526.14204809	Eh
Dispersion correction	-0.025454285	Eh

Report data

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