Ethiprole_CONF8_gas

Title:	Ethiprole_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352423
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_CONF8_gas
Cl	-0.548920	2.256970	1.338200
Cl	-0.667302	-1.967487	-1.959132
S	4.332294	-0.567290	0.424665
F	-5.548087	0.964782	0.653426
F	-5.609234	-0.499711	-0.925210
F	-5.251193	-1.118667	1.104052
O	4.030205	-1.665425	1.414334
N	0.626746	0.213092	-0.450117
N	1.156356	0.796498	-1.538123
N	1.251370	-0.920089	1.563025
N	4.155639	1.540669	-3.087228
C	1.552589	-0.313634	0.391741
C	2.774236	-0.032488	-0.189774
C	-0.765193	0.140009	-0.298795
C	2.448601	0.645847	-1.384736
C	-1.434539	1.039686	0.523385
C	-1.491329	-0.843771	-0.964820
C	-3.511956	-0.019182	0.006342
C	4.722911	0.910158	1.420583
C	-2.808465	0.963244	0.683659
C	-2.864275	-0.924599	-0.821193
C	5.985961	0.668185	2.223424
C	-4.994306	-0.161765	0.208346
C	3.372210	1.144105	-2.344221
H	4.833193	1.739751	0.718985
H	3.861913	1.108582	2.061498
H	-3.308537	1.673578	1.325988
H	-3.410674	-1.690330	-1.353591
H	2.035466	-1.439255	1.943516
H	0.362238	-1.388288	1.628664
H	5.863293	-0.175978	2.899564
H	6.842288	0.470410	1.578589
H	6.219067	1.547470	2.822714

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	1.711732
Cl2	C17	1.711845
S3	O7	1.508842
S3	C13	1.758151
S3	C19	1.824085
F4	C23	1.331870
F5	C23	1.333152
F6	C23	1.335643
N8	N9	1.343356
N8	C14	1.402046
N8	C12	1.357700
N9	C15	1.310008
N10	H29	1.014452
N10	C12	1.352933
N10	H30	1.007013
N11	C24	1.150254
C12	C13	1.381892
C13	C15	1.412130
C14	C16	1.390476
C14	C17	1.392367
C15	C24	1.421944
C16	C20	1.385353
C17	C21	1.382802
C18	C20	1.385214
C18	C21	1.387114
C18	C23	1.502830
C19	C22	1.516047
C19	H26	1.091541
C19	H25	1.092074
C20	H27	1.080386
C21	H28	1.080899
C22	H33	1.089325
C22	H31	1.088496
C22	H32	1.090056

Total SCF energy

	Value	Units
Total Energy	-2413.26262336	Eh
Nuclear Repulsion	2578.09062385	Eh
Electronic Energy	-4991.35324722	Eh
One Electron Energy	-8448.37964157	Eh
Two Electron Energy	3457.02639435	Eh
Potential Energy	-4820.43240951	Eh
Kinetic Energy	2407.16978614	Eh
Virial Ratio	2.00253112
Dispersion correction	-0.019003203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.60249	-39.77524	-1.17275
y	1.82677	-1.85766	-0.03088
z	12.92522	-11.32339	1.60183
μ [Debye]			5.04670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.26262336	Eh
Final Single Point Energy	-2413.28162657
Nuclear Repulsion	2578.09062385	Eh
Dispersion correction	-0.019003203	Eh

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