dithiopyr_CONF45_octanol

Title:	dithiopyr_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378514
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_CONF45_octanol
S	3.229316	1.315791	-0.577810
S	-3.432437	0.869781	-1.079122
F	3.346284	-1.790377	0.445476
F	2.136980	-3.431822	-0.218530
F	2.765439	-1.934720	-1.625284
F	-3.386020	-2.006222	0.327518
F	-2.055271	-3.555961	-0.422197
O	2.757554	0.714953	1.934816
O	-3.083150	0.818219	1.528162
N	-0.014309	-1.987858	-0.388005
C	-0.733085	3.101369	0.208960
C	-0.178699	2.019728	1.151322
C	-0.120569	0.619910	0.597771
C	1.099967	-0.039433	0.405515
C	-1.282355	-0.087487	0.261570
C	0.015339	3.161121	-1.114481
C	-0.680951	4.443657	0.928283
C	1.088718	-1.336038	-0.094254
C	-1.175095	-1.394769	-0.206751
C	2.385241	0.638856	0.792936
C	-2.630573	0.545134	0.447934
C	2.347312	-2.130736	-0.371006
C	-2.377924	-2.251998	-0.551248
C	4.682839	2.021307	0.222338
C	-5.009594	1.527467	-0.506422
H	-0.779206	1.999916	2.063800
H	0.813952	2.337423	1.469193
H	-1.782742	2.892774	-0.009443
H	1.066197	3.416445	-0.964517
H	-0.419500	3.922063	-1.764273
H	-0.022440	2.214806	-1.657649
H	-1.108240	5.234173	0.309591
H	-1.241767	4.419737	1.865014
H	0.347815	4.727595	1.164812
H	-2.745040	-2.084056	-1.564839
H	5.310198	1.244626	0.652914
H	4.398494	2.741887	0.984914
H	5.243672	2.537636	-0.554088
H	-5.585236	1.771299	-1.396514
H	-5.554193	0.786393	0.073388
H	-4.867382	2.432561	0.078417

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	C24	1.802975
S1	C20	1.746324
S2	C25	1.802210
S2	C21	1.755073
F3	C22	1.334328
F4	C22	1.326768
F5	C22	1.336587
F6	C23	1.359740
F7	C23	1.349473
O8	C20	1.203452
O9	C21	1.202620
N10	C18	1.314469
N10	C19	1.316067
C11	C12	1.537965
C11	C17	1.523772
C11	H28	1.092242
C11	C16	1.521580
C12	H27	1.089646
C12	C13	1.506416
C12	H26	1.092528
C13	C14	1.400501
C13	C15	1.401138
C14	C20	1.504028
C14	C18	1.389633
C15	C21	1.500877
C15	C19	1.392773
C16	H29	1.091779
C16	H31	1.091774
C16	H30	1.091030
C17	H32	1.090996
C17	H33	1.092040
C17	H34	1.093127
C18	C22	1.514000
C19	C23	1.516680
C23	H35	1.091030
C24	H36	1.087294
C24	H38	1.088102
C24	H37	1.087019
C25	H41	1.086948
C25	H39	1.087696
C25	H40	1.087179

Solvation input


CPCM Dielectric	-0.02757692Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2082.25892116	Eh
Nuclear Repulsion	2837.91807118	Eh
Electronic Energy	-4920.17699233	Eh
One Electron Energy	-8516.18155982	Eh
Two Electron Energy	3596.00456749	Eh
Potential Energy	-4158.35804680	Eh
Kinetic Energy	2076.09912565	Eh
Virial Ratio	2.00296700
Dispersion correction	-0.024301653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.18957	8.66179	-0.52778
y	49.91635	-47.07521	2.84114
z	2.30505	-3.85904	-1.55398
μ [Debye]			8.33983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25892116	Eh
Final Single Point Energy	-2082.28322281
CPCM Dielectric	-0.02757692	Eh
Nuclear Repulsion	2837.91807118	Eh
Dispersion correction	-0.024301653	Eh

Report data

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