Ethiprole_CONF6_gas

Title:	Ethiprole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352425
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9Cl2F3N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Ethiprole_CONF6_gas
Cl	-0.436672	1.841576	1.807321
Cl	-0.706342	-1.585411	-2.305643
S	4.341236	-0.856609	0.352041
F	-5.282648	-1.172577	0.933426
F	-5.474525	0.968239	0.847880
F	-5.597723	-0.195964	-0.957696
O	3.991591	-2.188241	0.968199
N	0.670203	0.182668	-0.376730
N	1.226179	0.961462	-1.322245
N	1.261155	-1.343140	1.375160
N	4.273173	1.931847	-2.650977
C	1.576313	-0.515751	0.353161
C	2.811580	-0.147374	-0.145946
C	-0.725188	0.128537	-0.240086
C	2.513420	0.757695	-1.188388
C	-1.364262	0.859259	0.756310
C	-1.488058	-0.664747	-1.093166
C	-3.482011	0.017569	0.036609
C	4.709730	0.258040	1.749539
C	-2.740553	0.806148	0.901539
C	-2.865152	-0.718934	-0.964381
C	4.961838	1.684309	1.302081
C	-4.972147	-0.090459	0.214227
C	3.462540	1.415475	-2.019025
H	3.879607	0.180727	2.454256
H	5.593633	-0.178824	2.219037
H	-3.214034	1.387873	1.679249
H	-3.437052	-1.334306	-1.644604
H	2.020298	-1.975717	1.606960
H	0.348100	-1.767025	1.365764
H	5.300204	2.282348	2.147662
H	5.730241	1.741165	0.530934
H	4.058040	2.152517	0.914525

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.711723
Cl2	C17	1.711374
S3	C19	1.825166
S3	O7	1.508359
S3	C13	1.758082
F4	C23	1.335903
F5	C23	1.332194
F6	C23	1.332622
N8	N9	1.345224
N8	C14	1.403110
N8	C12	1.357043
N9	C15	1.310125
N10	H29	1.014979
N10	C12	1.352176
N10	H30	1.006696
N11	C24	1.150274
C12	C13	1.382279
C13	C15	1.412351
C14	C16	1.391106
C14	C17	1.392485
C15	C24	1.422484
C16	C20	1.384951
C17	C21	1.384164
C18	C20	1.385540
C18	C23	1.504568
C18	C21	1.387419
C19	C22	1.515922
C19	H25	1.091654
C19	H26	1.092045
C20	H27	1.080473
C21	H28	1.080951
C22	H32	1.090112
C22	H31	1.089564
C22	H33	1.089160

Total SCF energy

	Value	Units
Total Energy	-2413.26217268	Eh
Nuclear Repulsion	2595.43976097	Eh
Electronic Energy	-5008.70193365	Eh
One Electron Energy	-8483.02227431	Eh
Two Electron Energy	3474.32034066	Eh
Potential Energy	-4820.41373573	Eh
Kinetic Energy	2407.15156305	Eh
Virial Ratio	2.00253852
Dispersion correction	-0.019831012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.64850	-36.91099	-1.26249
y	2.27892	-2.46886	-0.18994
z	10.54251	-8.94700	1.59550
μ [Debye]			5.19398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.26217268	Eh
Final Single Point Energy	-2413.28200369
Nuclear Repulsion	2595.43976097	Eh
Dispersion correction	-0.019831012	Eh

Report data

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