dithiopyr_CONF3_octanol

Title:	dithiopyr_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378520
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_CONF3_octanol
S	2.847308	0.790450	2.002190
S	-3.602018	0.773719	-0.752996
F	3.392646	-1.802852	0.028528
F	2.247908	-3.258590	-1.060388
F	2.865325	-1.444165	-2.027998
F	-2.927309	-2.241068	-1.547911
F	-3.146371	-2.313115	0.620639
O	3.099202	1.180123	-0.583785
O	-2.928781	0.454179	1.764351
N	0.054635	-2.011120	-0.583790
C	0.167721	3.073149	-0.274203
C	-0.203019	2.042057	0.809073
C	-0.111738	0.605899	0.369238
C	1.122520	0.012671	0.070119
C	-1.252775	-0.190110	0.209501
C	0.051394	4.469480	0.323495
C	-0.691336	2.945666	-1.523452
C	1.138240	-1.281638	-0.439295
C	-1.112463	-1.497222	-0.246264
C	2.422311	0.732969	0.305206
C	-2.604032	0.335842	0.610559
C	2.421911	-1.957863	-0.877508
C	-2.255632	-2.469453	-0.391343
C	4.412022	1.683397	1.936847
C	-5.104653	1.323577	0.076182
H	-1.208221	2.268775	1.163574
H	0.447968	2.190403	1.673347
H	1.209113	2.924323	-0.566874
H	-0.975163	4.683776	0.630407
H	0.343992	5.229503	-0.402694
H	0.691965	4.587306	1.199517
H	-0.381386	3.676803	-2.272096
H	-0.610436	1.960458	-1.986698
H	-1.744988	3.125033	-1.303175
H	-1.893262	-3.497854	-0.391036
H	5.149460	1.137192	1.353060
H	4.764962	1.762822	2.963619
H	4.276964	2.684085	1.532621
H	-5.591622	0.497350	0.589622
H	-4.897720	2.131407	0.774653
H	-5.768871	1.694840	-0.702562

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	1.750337
S1	C24	1.802763
S2	C25	1.802163
S2	C21	1.745564
F3	C22	1.336883
F4	C22	1.324995
F5	C22	1.335713
F6	C23	1.356820
F7	C23	1.357190
O8	C20	1.203509
O9	C21	1.204451
N10	C18	1.314238
N10	C19	1.319141
C11	C16	1.523324
C11	H28	1.091926
C11	C12	1.540807
C11	C17	1.521464
C12	C13	1.504771
C12	H26	1.089726
C12	H27	1.092136
C13	C14	1.401708
C13	C15	1.400397
C14	C20	1.504510
C14	C18	1.391038
C15	C21	1.504450
C15	C19	1.391385
C16	H31	1.091617
C16	H30	1.091146
C16	H29	1.092674
C17	H33	1.091685
C17	H34	1.091273
C17	H32	1.091374
C18	C22	1.515626
C19	C23	1.507686
C23	H35	1.090376
C24	H37	1.088639
C24	H38	1.087665
C24	H36	1.087641
C25	H41	1.088790
C25	H40	1.087783
C25	H39	1.087847

Solvation input


CPCM Dielectric	-0.02571202Eh
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	-2082.25929898	Eh
Nuclear Repulsion	2836.48577907	Eh
Electronic Energy	-4918.74507805	Eh
One Electron Energy	-8513.58827676	Eh
Two Electron Energy	3594.84319871	Eh
Potential Energy	-4158.35449715	Eh
Kinetic Energy	2076.09519817	Eh
Virial Ratio	2.00296908
Dispersion correction	-0.024105535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.03497	7.73116	-0.30381
y	45.15029	-43.36991	1.78038
z	7.90158	-7.05275	0.84883
μ [Debye]			5.07250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25929898	Eh
Final Single Point Energy	-2082.28340451
CPCM Dielectric	-0.02571202	Eh
Nuclear Repulsion	2836.48577907	Eh
Dispersion correction	-0.024105535	Eh

Report data

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