dithiopyr_CONF21_water

Title:	dithiopyr_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378507
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_CONF21_water
S	3.131355	1.229769	-0.808946
S	-3.556285	0.888505	-0.612130
F	3.391108	-1.686614	0.467234
F	2.254520	-3.402951	-0.129939
F	2.830167	-1.949009	-1.600119
F	-2.733255	-2.018739	-1.801564
F	-3.321708	-2.309384	0.279910
O	2.709125	0.997343	1.776465
O	-3.087558	0.208925	1.878554
N	0.045240	-2.056800	-0.377155
C	0.161130	3.064498	0.398008
C	-0.297271	1.891458	1.281505
C	-0.174816	0.517623	0.678743
C	1.076493	-0.053365	0.395827
C	-1.302302	-0.253662	0.385408
C	-0.115163	4.363698	1.143510
C	-0.509708	3.062041	-0.966929
C	1.121789	-1.350709	-0.095471
C	-1.139474	-1.522927	-0.164536
C	2.332125	0.727003	0.664338
C	-2.674373	0.245590	0.745562
C	2.412793	-2.101614	-0.340856
C	-2.280163	-2.412828	-0.582810
C	4.546663	2.127392	-0.146541
C	-5.126301	1.315057	0.163669
H	-1.331978	2.079728	1.566278
H	0.267611	1.907407	2.216022
H	1.240203	3.004165	0.242608
H	0.234818	5.222521	0.569367
H	0.389010	4.384466	2.111097
H	-1.184780	4.495889	1.321693
H	-0.153936	3.900397	-1.567413
H	-0.302563	2.149648	-1.529824
H	-1.593025	3.156679	-0.874581
H	-1.968857	-3.455259	-0.640294
H	5.080811	2.535943	-1.002193
H	5.210833	1.462534	0.400538
H	4.223399	2.948085	0.489924
H	-4.994679	2.078387	0.926665
H	-5.762797	1.710503	-0.625191
H	-5.599910	0.433393	0.588868

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	1.749888
S1	C24	1.802111
S2	C25	1.802432
S2	C21	1.741963
F3	C22	1.335041
F4	C22	1.327785
F5	C22	1.335377
F6	C23	1.358661
F7	C23	1.356393
O8	C20	1.205006
O9	C21	1.206539
N10	C18	1.317903
N10	C19	1.316729
C11	H28	1.091874
C11	C16	1.523165
C11	C12	1.538415
C11	C17	1.520882
C12	H26	1.089569
C12	C13	1.505237
C12	H27	1.092093
C13	C15	1.397194
C13	C14	1.404223
C14	C18	1.387994
C14	C20	1.502559
C15	C21	1.503843
C15	C19	1.392833
C16	H29	1.090735
C16	H30	1.091259
C16	H31	1.092385
C17	H32	1.090869
C17	H33	1.091889
C17	H34	1.091357
C18	C22	1.513527
C19	C23	1.506004
C23	H35	1.089439
C24	H37	1.087407
C24	H38	1.087715
C24	H36	1.088287
C25	H39	1.087272
C25	H40	1.088028
C25	H41	1.087396

Solvation input


CPCM Dielectric	-0.03004059Eh
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	-2082.24999760	Eh
Nuclear Repulsion	2847.40562509	Eh
Electronic Energy	-4929.65562270	Eh
One Electron Energy	-8535.35622770	Eh
Two Electron Energy	3605.70060500	Eh
Potential Energy	-4158.36658031	Eh
Kinetic Energy	2076.11658271	Eh
Virial Ratio	2.00295427
Dispersion correction	-0.024466758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.01851	7.91692	-0.10158
y	46.23625	-44.10238	2.13386
z	6.56311	-7.47236	-0.90925
μ [Debye]			5.90136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.2499976	Eh
Final Single Point Energy	-2082.27446436
CPCM Dielectric	-0.03004059	Eh
Nuclear Repulsion	2847.40562509	Eh
Dispersion correction	-0.024466758	Eh

Report data

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