Ethiprole_CONF3_gas

Title:	Ethiprole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352428
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_CONF3_gas
Cl	-0.425910	2.038926	1.551947
Cl	-0.701176	-1.842698	-2.136839
S	4.382417	-0.760516	0.346720
F	-5.454601	0.966006	0.850257
F	-5.588968	-0.171688	-0.971916
F	-5.282735	-1.178747	0.904293
O	4.077771	-1.608573	1.556405
N	0.673656	0.144114	-0.446425
N	1.207123	0.768695	-1.507054
N	1.264100	-1.207473	1.431191
N	4.213364	1.476552	-3.066306
C	1.593837	-0.458639	0.354054
C	2.814133	-0.199275	-0.239422
C	-0.718882	0.101434	-0.288011
C	2.494247	0.550986	-1.392674
C	-1.357783	0.937828	0.618317
C	-1.481156	-0.792383	-1.036316
C	-3.472502	0.007599	0.020718
C	5.004668	0.835881	0.983729
C	-2.732354	0.895385	0.783121
C	-2.855734	-0.838498	-0.890321
C	4.178220	1.372515	2.131105
C	-4.962598	-0.088692	0.201962
C	3.420285	1.071050	-2.338003
H	6.032660	0.631097	1.290536
H	5.046675	1.517820	0.131330
H	-3.203868	1.559167	1.492837
H	-3.428673	-1.534886	-1.486739
H	2.072916	-1.556411	1.930641
H	0.498204	-0.900285	2.005773
H	4.127392	0.650320	2.943750
H	4.632879	2.282871	2.520575
H	3.163905	1.617067	1.816503

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	1.718275
Cl2	C17	1.709585
S3	C13	1.765805
S3	O7	1.508426
S3	C19	1.827966
F4	C23	1.332194
F5	C23	1.333123
F6	C23	1.335656
N8	N9	1.341500
N8	C14	1.402169
N8	C12	1.360445
N9	C15	1.310408
N10	H29	1.012616
N10	C12	1.352665
N10	H30	1.005537
N11	C24	1.150579
C12	C13	1.381523
C13	C15	1.412519
C14	C16	1.388949
C14	C17	1.392814
C15	C24	1.421851
C16	C20	1.385066
C17	C21	1.383078
C18	C20	1.384645
C18	C21	1.387903
C18	C23	1.504163
C19	C22	1.512436
C19	H26	1.092424
C19	H25	1.092170
C20	H27	1.080106
C21	H28	1.081171
C22	H31	1.088366
C22	H32	1.089564
C22	H33	1.089778

Total SCF energy

	Value	Units
Total Energy	-2413.26159626	Eh
Nuclear Repulsion	2602.42213139	Eh
Electronic Energy	-5015.68372765	Eh
One Electron Energy	-8496.96592327	Eh
Two Electron Energy	3481.28219562	Eh
Potential Energy	-4820.41852703	Eh
Kinetic Energy	2407.15693077	Eh
Virial Ratio	2.00253605
Dispersion correction	-0.020239433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.37795	-35.46554	-1.08759
y	4.01650	-3.73496	0.28154
z	12.07062	-10.49817	1.57245
μ [Debye]			4.91214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.26159626	Eh
Final Single Point Energy	-2413.28183569
Nuclear Repulsion	2602.42213139	Eh
Dispersion correction	-0.020239433	Eh

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