dithiopyr_CONF38_water

Title:	dithiopyr_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378501
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F5NO2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
dithiopyr_CONF38_water
S	2.844135	1.259916	-1.828798
S	-3.513596	0.465736	1.308917
F	3.298533	-1.723721	-0.724551
F	2.881582	-1.992641	1.371230
F	2.172238	-3.427539	-0.060881
F	-2.028847	-3.557281	-0.532678
F	-3.309418	-1.843337	-0.941548
O	3.073054	1.006042	0.776444
O	-3.028385	1.203381	-1.166387
N	-0.013433	-2.050288	0.032054
C	-0.604324	2.917019	1.045665
C	-0.170851	2.232137	-0.262559
C	-0.112652	0.731444	-0.190710
C	1.103692	0.045295	-0.143239
C	-1.279124	-0.044259	-0.135149
C	-0.685754	4.418306	0.804360
C	0.336327	2.600347	2.199505
C	1.089716	-1.338374	-0.000874
C	-1.173805	-1.428865	-0.058636
C	2.408471	0.787443	-0.205610
C	-2.626682	0.616040	-0.194161
C	2.369595	-2.134092	0.144766
C	-2.384483	-2.339042	-0.074291
C	4.405204	2.111148	-1.530347
C	-5.065997	1.272605	0.876905
H	0.803221	2.634655	-0.540968
H	-0.848739	2.525264	-1.064972
H	-1.603961	2.568138	1.317522
H	0.289843	4.824794	0.528036
H	-1.018590	4.939565	1.702804
H	-1.385956	4.657889	0.002645
H	-0.001653	3.095476	3.110871
H	0.388441	1.531421	2.412866
H	1.348236	2.952963	1.990363
H	-2.847949	-2.458083	0.905939
H	5.153456	1.426116	-1.136580
H	4.269175	2.952652	-0.854348
H	4.742339	2.484709	-2.495784
H	-4.902455	2.315386	0.615986
H	-5.561943	0.750898	0.061911
H	-5.695904	1.225463	1.762745

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	C20	1.745787
S1	C24	1.802944
S2	C21	1.751700
S2	C25	1.802116
F3	C22	1.336803
F4	C22	1.336545
F5	C22	1.324479
F6	C23	1.349334
F7	C23	1.361383
O8	C20	1.205772
O9	C21	1.204806
N10	C18	1.313333
N10	C19	1.319414
C11	C16	1.522735
C11	H28	1.093114
C11	C12	1.538965
C11	C17	1.521990
C12	C13	1.503539
C12	H27	1.090560
C12	H26	1.090114
C13	C14	1.397336
C13	C15	1.401948
C14	C18	1.391044
C14	C20	1.502372
C15	C21	1.501796
C15	C19	1.390712
C16	H30	1.090730
C16	H31	1.091068
C16	H29	1.092418
C17	H33	1.091257
C17	H32	1.090858
C17	H34	1.091805
C18	C22	1.514090
C19	C23	1.514730
C23	H35	1.090790
C24	H36	1.088211
C24	H38	1.088704
C24	H37	1.087937
C25	H41	1.087988
C25	H39	1.087298
C25	H40	1.087362

Solvation input


CPCM Dielectric	-0.03255354Eh
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	-2082.25025727	Eh
Nuclear Repulsion	2833.16955933	Eh
Electronic Energy	-4915.41981660	Eh
One Electron Energy	-8506.91959431	Eh
Two Electron Energy	3591.49977771	Eh
Potential Energy	-4158.35117833	Eh
Kinetic Energy	2076.10092106	Eh
Virial Ratio	2.00296196
Dispersion correction	-0.024018514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.23788	8.30086	-0.93702
y	47.95940	-45.55207	2.40733
z	8.73066	-8.19174	0.53892
μ [Debye]			6.70749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25025727	Eh
Final Single Point Energy	-2082.27427578
CPCM Dielectric	-0.03255354	Eh
Nuclear Repulsion	2833.16955933	Eh
Dispersion correction	-0.024018514	Eh

Report data

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