dithiopyr_CONF33_octanol

Title:	dithiopyr_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378518
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_CONF33_octanol
S	2.887146	1.038472	-1.681161
S	-3.227910	1.202996	-1.188790
F	2.542051	-2.518360	-1.344220
F	3.468730	-1.535596	0.329098
F	2.310014	-3.314993	0.640457
F	-1.979181	-3.704012	0.233878
F	-3.269197	-2.114939	-0.518021
O	2.901732	1.284825	0.935664
O	-3.342464	0.358671	1.291559
N	0.023631	-2.103086	0.218247
C	-0.747563	2.857119	1.338671
C	-0.221731	2.182874	0.060511
C	-0.148173	0.679509	0.109182
C	1.087624	0.018088	0.054470
C	-1.290428	-0.121202	0.204029
C	-0.808678	4.361541	1.108022
C	0.099133	2.522439	2.558260
C	1.110460	-1.367480	0.099693
C	-1.146103	-1.507721	0.276447
C	2.353378	0.825728	-0.031288
C	-2.675797	0.457783	0.292060
C	2.372623	-2.188710	-0.060190
C	-2.344306	-2.422383	0.433423
C	4.380374	2.019379	-1.436330
C	-4.864907	1.774687	-0.700802
H	0.761192	2.601500	-0.157742
H	-0.850434	2.477139	-0.781840
H	-1.767030	2.514655	1.532694
H	0.183853	4.771776	0.907236
H	-1.206404	4.875003	1.984713
H	-1.449897	4.611118	0.260493
H	-0.315300	2.996232	3.449562
H	0.139593	1.449401	2.753772
H	1.123556	2.881276	2.442894
H	-2.811933	-2.341912	1.415696
H	4.747220	2.279499	-2.427827
H	5.144003	1.445140	-0.916167
H	4.161083	2.935229	-0.891738
H	-4.804813	2.492944	0.114009
H	-5.289813	2.268745	-1.573062
H	-5.506336	0.941457	-0.422844

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	1.747069
S1	C24	1.803289
S2	C25	1.801311
S2	C21	1.747309
F3	C22	1.336454
F4	C22	1.333999
F5	C22	1.327908
F6	C23	1.347482
F7	C23	1.362054
O8	C20	1.202688
O9	C21	1.205515
N10	C18	1.317713
N10	C19	1.313821
C11	C12	1.537790
C11	C16	1.523227
C11	H28	1.092813
C11	C17	1.521940
C12	H26	1.090422
C12	C13	1.505950
C12	H27	1.091519
C13	C14	1.402735
C13	C15	1.398170
C14	C18	1.386494
C14	C20	1.503918
C15	C19	1.395890
C15	C21	1.504068
C16	H30	1.091062
C16	H31	1.091676
C16	H29	1.092577
C17	H33	1.091454
C17	H34	1.091566
C17	H32	1.091171
C18	C22	1.514278
C19	C23	1.515565
C23	H35	1.090876
C24	H36	1.088717
C24	H38	1.087865
C24	H37	1.087865
C25	H39	1.087852
C25	H40	1.088796
C25	H41	1.087642

Solvation input


CPCM Dielectric	-0.02672001Eh
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	-2082.26073828	Eh
Nuclear Repulsion	2826.91941635	Eh
Electronic Energy	-4909.18015462	Eh
One Electron Energy	-8494.34517182	Eh
Two Electron Energy	3585.16501720	Eh
Potential Energy	-4158.33851557	Eh
Kinetic Energy	2076.07777729	Eh
Virial Ratio	2.00297819
Dispersion correction	-0.023969965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.07411	9.45680	-0.61730
y	49.48754	-46.52673	2.96081
z	8.10624	-9.03184	-0.92561
μ [Debye]			8.03955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.26073828	Eh
Final Single Point Energy	-2082.28470824
CPCM Dielectric	-0.02672001	Eh
Nuclear Repulsion	2826.91941635	Eh
Dispersion correction	-0.023969965	Eh

Report data

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