dithiopyr_CONF5_gas

Title:	dithiopyr_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378532
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_CONF5_gas
S	2.746916	1.416312	-1.587794
S	-3.072514	0.928339	-1.590942
F	2.895406	-2.293583	1.389922
F	2.330862	-3.363616	-0.389641
F	3.445044	-1.534873	-0.550321
F	-3.182485	-2.227126	-0.723132
F	-2.804832	-2.490962	1.411023
O	3.060957	1.048115	0.998605
O	-3.347191	0.516664	0.993537
N	0.099329	-2.134860	0.133273
C	0.064093	2.670955	1.624952
C	-0.232675	2.135366	0.209186
C	-0.126052	0.639921	0.097515
C	1.126744	0.009237	0.067584
C	-1.255449	-0.180793	0.082128
C	-0.903595	2.134885	2.671027
C	0.038546	4.194954	1.589021
C	1.177026	-1.378395	0.092616
C	-1.086368	-1.563200	0.121797
C	2.388509	0.827632	0.031794
C	-2.636695	0.410812	0.035836
C	2.477889	-2.154830	0.131775
C	-2.231097	-2.540960	0.188213
C	4.271703	2.324603	-1.267883
C	-4.733691	1.563396	-1.285708
H	0.458030	2.599788	-0.498030
H	-1.227349	2.468389	-0.091605
H	1.071590	2.359410	1.909780
H	-1.931135	2.433513	2.459461
H	-0.643473	2.523116	3.656286
H	-0.883965	1.047100	2.739124
H	0.753090	4.593986	0.867146
H	-0.951943	4.567384	1.318490
H	0.289498	4.610998	2.565095
H	-1.874691	-3.555582	-0.000185
H	4.108293	3.126594	-0.552784
H	4.586684	2.748424	-2.218782
H	5.046105	1.657203	-0.898505
H	-4.714899	2.383233	-0.572192
H	-5.110000	1.925299	-2.239731
H	-5.384417	0.774352	-0.917859

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	1.760132
S1	C24	1.803416
S2	C21	1.761868
S2	C25	1.804432
F3	C22	1.332857
F4	C22	1.324634
F5	C22	1.336035
F6	C23	1.354319
F7	C23	1.351642
O8	C20	1.198133
O9	C21	1.197163
N10	C18	1.317317
N10	C19	1.316360
C11	C17	1.524637
C11	H28	1.092354
C11	C12	1.542505
C11	C16	1.522519
C12	C13	1.503394
C12	H27	1.091218
C12	H26	1.092207
C13	C14	1.402910
C13	C15	1.396190
C14	C18	1.388768
C14	C20	1.504361
C15	C19	1.393274
C15	C21	1.503323
C16	H31	1.090091
C16	H30	1.090469
C16	H29	1.090769
C17	H32	1.091285
C17	H34	1.090316
C17	H33	1.092227
C18	C22	1.515463
C19	C23	1.506927
C23	H35	1.091777
C24	H38	1.086996
C24	H37	1.087679
C24	H36	1.086857
C25	H39	1.087010
C25	H40	1.087539
C25	H41	1.086898

Total SCF energy

	Value	Units
Total Energy	-2082.24125855	Eh
Nuclear Repulsion	2833.10945374	Eh
Electronic Energy	-4915.35071229	Eh
One Electron Energy	-8506.45484956	Eh
Two Electron Energy	3591.10413728	Eh
Potential Energy	-4158.39535958	Eh
Kinetic Energy	2076.15410103	Eh
Virial Ratio	2.00293194
Dispersion correction	-0.024043452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77599	8.71313	-0.06286
y	45.26287	-43.61041	1.65247
z	5.77348	-6.93253	-1.15905
μ [Debye]			5.13292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.24125855	Eh
Final Single Point Energy	-2082.265302
Nuclear Repulsion	2833.10945374	Eh
Dispersion correction	-0.024043452	Eh

Report data

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