Ethiprole_CONF5_gas

Title:	Ethiprole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352426
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_CONF5_gas
Cl	-0.271265	2.029553	1.371674
Cl	-0.769412	-2.056174	-2.059922
S	4.409062	-0.902322	0.377196
F	-5.414502	1.236044	0.172892
F	-5.558423	-0.795495	-0.527328
F	-5.163798	-0.394516	1.551156
O	4.080227	-1.817738	1.529362
N	0.713825	-0.026932	-0.506173
N	1.273473	0.667592	-1.508852
N	1.260993	-1.464405	1.318537
N	4.338615	1.496491	-2.900254
C	1.614407	-0.659859	0.292549
C	2.850369	-0.353599	-0.244114
C	-0.677132	-0.011803	-0.328782
C	2.558755	0.457772	-1.362417
C	-1.265527	0.908841	0.535083
C	-1.483898	-0.921737	-1.000385
C	-3.421650	0.005694	0.048509
C	4.951834	0.677960	1.119529
C	-2.633852	0.924613	0.728604
C	-2.858399	-0.916946	-0.816084
C	4.050466	1.144811	2.240883
C	-4.903523	0.010705	0.305438
C	3.514600	1.041459	-2.238419
H	5.966083	0.483034	1.474809
H	5.023809	1.398654	0.301797
H	-3.069673	1.650897	1.400700
H	-3.465808	-1.633648	-1.348955
H	2.050873	-1.820028	1.841893
H	0.440036	-1.235682	1.851602
H	3.051390	1.387496	1.879828
H	3.967394	0.384389	3.015265
H	4.464075	2.043084	2.698479

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	1.715936
Cl2	C17	1.708817
S3	C13	1.765403
S3	O7	1.507848
S3	C19	1.828374
F4	C23	1.334213
F5	C23	1.331297
F6	C23	1.335575
N8	C14	1.402304
N8	N9	1.341989
N8	C12	1.360000
N9	C15	1.310503
N10	C12	1.350869
N10	H29	1.012067
N10	H30	1.005208
N11	C24	1.150687
C12	C13	1.381812
C13	C15	1.412078
C14	C16	1.392859
C14	C17	1.389209
C15	C24	1.421868
C16	C20	1.382032
C17	C21	1.386810
C18	C23	1.503990
C18	C20	1.388368
C18	C21	1.384210
C19	C22	1.512564
C19	H26	1.092367
C19	H25	1.092209
C20	H27	1.081268
C21	H28	1.080074
C22	H33	1.089661
C22	H31	1.089683
C22	H32	1.088490

Total SCF energy

	Value	Units
Total Energy	-2413.26140097	Eh
Nuclear Repulsion	2605.66560855	Eh
Electronic Energy	-5018.92700952	Eh
One Electron Energy	-8503.43751451	Eh
Two Electron Energy	3484.51050499	Eh
Potential Energy	-4820.42016706	Eh
Kinetic Energy	2407.15876609	Eh
Virial Ratio	2.00253520
Dispersion correction	-0.020447073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.49405	-34.71683	-1.22279
y	2.62719	-2.48763	0.13956
z	12.19347	-10.65938	1.53409
μ [Debye]			4.99910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.26140097	Eh
Final Single Point Energy	-2413.28184804
Nuclear Repulsion	2605.66560855	Eh
Dispersion correction	-0.020447073	Eh

Report data

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