benzovindiflupyr_CONF8_gas

Title:	benzovindiflupyr_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423384
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H15Cl2F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
benzovindiflupyr_CONF8_gas
Cl	-2.925743	-2.832386	0.813378
Cl	-5.346960	-1.247207	0.702390
F	3.180359	0.766487	2.557235
F	3.952431	2.183653	1.096727
O	1.278204	0.007597	-1.823025
N	1.107474	0.814114	0.289077
N	4.847465	-1.662587	-0.609222
N	5.134931	-0.868588	0.410350
C	-1.613076	-0.377617	-0.881188
C	-3.514117	0.868872	-0.958177
C	-1.875057	-0.205546	-2.402016
C	-3.172671	0.642380	-2.454421
C	-3.040782	-0.447985	-0.394525
C	-1.261534	0.988756	-0.344727
C	-2.430831	1.755465	-0.393894
C	-0.093005	1.539566	0.145713
C	-2.459340	3.064850	0.031807
C	-3.681858	-1.379500	0.279894
C	-0.119872	2.865574	0.587571
C	-1.282199	3.614256	0.535069
C	1.747507	0.164630	-0.714973
C	3.081305	-0.390450	-0.388419
C	4.082912	-0.092616	0.565118
C	3.637135	-1.409767	-1.126516
C	4.159502	0.949587	1.618382
C	5.793449	-2.663183	-1.040668
H	-0.949202	-1.193934	-0.615194
H	-4.537950	1.171167	-0.752390
H	-2.026602	-1.182758	-2.861601
H	-1.026984	0.265781	-2.891064
H	-3.041885	1.588099	-2.980185
H	-3.982372	0.099793	-2.943750
H	-3.371275	3.647042	-0.001978
H	0.790906	3.306951	0.973835
H	-1.271296	4.635989	0.890590
H	1.561395	0.886619	1.183869
H	3.236073	-1.947714	-1.969932
H	5.125009	0.928448	2.126562
H	5.395844	-3.665116	-0.886298
H	6.697426	-2.545788	-0.452107
H	6.034944	-2.532443	-2.093973

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	C18	1.722554
Cl2	C18	1.722954
F3	C25	1.368829
F4	C25	1.355700
O5	C21	1.213542
N6	C21	1.356314
N6	C16	1.409959
N6	H36	1.005959
N7	N8	1.323857
N7	C24	1.340302
N7	C26	1.442991
N8	C23	1.316370
C9	H27	1.085290
C9	C11	1.552791
C9	C13	1.510012
C9	C14	1.509420
C10	C12	1.551332
C10	H28	1.087182
C10	C15	1.509295
C10	C13	1.508596
C11	C12	1.550976
C11	H30	1.086529
C11	H29	1.090471
C12	H31	1.089916
C12	H32	1.090623
C13	C18	1.316640
C14	C15	1.399112
C14	C16	1.381804
C15	C17	1.377143
C16	C19	1.397948
C17	C20	1.393119
C17	H33	1.082458
C19	H34	1.083296
C19	C20	1.383577
C20	H35	1.081874
C21	C22	1.481138
C22	C23	1.414622
C22	C24	1.375769
C23	C25	1.483718
C24	H37	1.077770
C25	H38	1.091283
C26	H39	1.088940
C26	H41	1.088515
C26	H40	1.085062

Total SCF energy

	Value	Units
Total Energy	-2054.62589217	Eh
Nuclear Repulsion	2637.82666968	Eh
Electronic Energy	-4692.45256185	Eh
One Electron Energy	-8067.17298882	Eh
Two Electron Energy	3374.72042697	Eh
Potential Energy	-4103.40537515	Eh
Kinetic Energy	2048.77948298	Eh
Virial Ratio	2.00285361
Dispersion correction	-0.022048820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.62294	-11.06564	1.55729
y	5.86270	-6.37063	-0.50793
z	-17.74959	17.30130	-0.44829
μ [Debye]			4.31665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2054.62589217	Eh
Final Single Point Energy	-2054.64794099
Nuclear Repulsion	2637.82666968	Eh
Dispersion correction	-0.022048820	Eh

Report data

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