dithiopyr_CONF42_gas

Title:	dithiopyr_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378533
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_CONF42_gas
S	3.030702	0.864497	-1.782375
S	-3.513104	0.434247	1.329480
F	2.768238	-2.534122	-1.027687
F	3.343284	-1.461649	0.749037
F	2.113221	-3.215884	0.904127
F	-2.008838	-3.487450	-0.652057
F	-3.295511	-1.764332	-1.018447
O	2.892814	1.462249	0.775995
O	-3.014801	1.341756	-1.092333
N	-0.016888	-1.994938	0.021972
C	-0.686043	2.987508	1.038111
C	-0.160311	2.285918	-0.228523
C	-0.106044	0.783822	-0.139937
C	1.111927	0.097634	-0.064428
C	-1.275493	0.014718	-0.128995
C	-0.663327	4.495246	0.815162
C	0.092630	2.606186	2.289759
C	1.092390	-1.289103	0.046692
C	-1.171667	-1.374626	-0.088813
C	2.398306	0.873311	-0.142385
C	-2.618497	0.683553	-0.174375
C	2.345465	-2.135828	0.172376
C	-2.378693	-2.291736	-0.167059
C	4.506064	1.881063	-1.569758
C	-5.074643	1.235729	0.917288
H	0.829754	2.683741	-0.453610
H	-0.789655	2.563399	-1.075557
H	-1.727702	2.694430	1.193978
H	0.356997	4.855968	0.668361
H	-1.075287	5.021762	1.676645
H	-1.249036	4.783050	-0.059105
H	-0.323280	3.113008	3.161114
H	0.051919	1.534939	2.490290
H	1.143218	2.885270	2.210605
H	-2.856569	-2.439284	0.804186
H	5.212496	1.402644	-0.897012
H	4.248328	2.865938	-1.188966
H	4.958026	1.984031	-2.553439
H	-4.926578	2.293386	0.715598
H	-5.535068	0.758689	0.055984
H	-5.723130	1.121697	1.782892

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	1.757717
S1	C24	1.804247
S2	C25	1.802964
S2	C21	1.767500
F3	C22	1.333239
F4	C22	1.335177
F5	C22	1.325110
F6	C23	1.342292
F7	C23	1.357782
O8	C20	1.197835
O9	C21	1.197053
N10	C18	1.315033
N10	C19	1.315513
C11	C12	1.540449
C11	C16	1.524302
C11	H28	1.093272
C11	C17	1.522616
C12	H26	1.090484
C12	C13	1.505684
C12	H27	1.091117
C13	C14	1.400003
C13	C15	1.399733
C14	C20	1.504169
C14	C18	1.391319
C15	C19	1.393797
C15	C21	1.501019
C16	H30	1.090451
C16	H31	1.090976
C16	H29	1.092123
C17	H34	1.089903
C17	H33	1.090615
C17	H32	1.090463
C18	C22	1.517543
C19	C23	1.517934
C23	H35	1.092453
C24	H36	1.086516
C24	H38	1.087428
C24	H37	1.086926
C25	H39	1.086849
C25	H41	1.087570
C25	H40	1.086924

Total SCF energy

	Value	Units
Total Energy	-2082.24011368	Eh
Nuclear Repulsion	2831.99148072	Eh
Electronic Energy	-4914.23159440	Eh
One Electron Energy	-8504.16973536	Eh
Two Electron Energy	3589.93814096	Eh
Potential Energy	-4158.36992591	Eh
Kinetic Energy	2076.12981224	Eh
Virial Ratio	2.00294312
Dispersion correction	-0.024029610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.62291	9.10536	-0.51755
y	47.54991	-45.95906	1.59085
z	8.97089	-8.58824	0.38265
μ [Debye]			4.36205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.24011368	Eh
Final Single Point Energy	-2082.26414329
Nuclear Repulsion	2831.99148072	Eh
Dispersion correction	-0.024029610	Eh

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