pyrazoxyfen_CONF22_gas

Title:	pyrazoxyfen_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376779
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF22_gas
Cl	0.660290	0.829472	1.246693
Cl	5.924811	1.089102	0.291084
O	-2.602351	-1.787981	-1.181321
O	0.010276	-0.392528	-2.339363
O	-3.029314	-0.352546	1.038160
N	-1.676429	-3.223992	0.326492
N	-0.520313	-3.559385	0.925811
C	-0.184861	-1.827573	-0.481286
C	-1.530000	-2.207312	-0.518120
C	0.381002	-2.727105	0.474802
C	0.473157	-0.841613	-1.307262
C	1.828776	-0.365428	-0.877964
C	1.783045	-2.849685	0.963942
C	-2.909099	-3.872398	0.693928
C	-2.801141	-0.399678	-1.320021
C	-2.910092	0.294955	0.027614
C	2.012756	0.406895	0.260735
C	2.933395	-0.637795	-1.675237
C	-2.901063	1.780848	0.045597
C	3.267855	0.867126	0.626674
C	4.199279	-0.205509	-1.323450
C	4.355001	0.542478	-0.166948
C	-2.564834	2.545463	-1.070209
C	-3.230383	2.427457	1.237284
C	-2.563222	3.929507	-0.997064
C	-3.232171	3.808041	1.307232
C	-2.898272	4.562076	0.189544
H	2.068333	-2.001774	1.587007
H	1.870015	-3.751527	1.566744
H	2.503799	-2.911139	0.149457
H	-3.364795	-4.369571	-0.160720
H	-2.669515	-4.612352	1.450340
H	-3.609880	-3.147062	1.103382
H	-2.026476	0.036561	-1.949396
H	-3.753608	-0.282920	-1.843655
H	2.798003	-1.212590	-2.582001
H	3.392369	1.471410	1.513900
H	5.053744	-0.439016	-1.942423
H	-2.279521	2.078035	-2.002709
H	-3.486485	1.837044	2.106454
H	-2.291740	4.512221	-1.866747
H	-3.491648	4.300299	2.234838
H	-2.895493	5.642675	0.246100

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	C17	1.726224
Cl2	C22	1.724208
O3	C15	1.409305
O3	C9	1.328763
O4	C11	1.217033
O5	C16	1.206099
N6	C9	1.329830
N6	N7	1.344722
N6	C14	1.440456
N7	C10	1.307084
C8	C10	1.429497
C8	C11	1.444763
C8	C9	1.398198
C10	C13	1.489969
C11	C12	1.499584
C12	C18	1.389248
C12	C17	1.388152
C13	H29	1.088234
C13	H28	1.090207
C13	H30	1.089334
C14	H32	1.084938
C14	H33	1.088512
C14	H31	1.088698
C15	C16	1.520035
C15	H34	1.089276
C15	H35	1.093169
C16	C19	1.486029
C17	C20	1.386001
C18	C21	1.383144
C18	H36	1.082100
C19	C23	1.393811
C19	C24	1.395232
C20	H37	1.080663
C20	C22	1.384601
C21	C22	1.386085
C21	H38	1.080631
C23	C25	1.385976
C23	H39	1.081411
C24	C26	1.382356
C24	H40	1.081495
C25	H41	1.081484
C25	C27	1.385800
C26	H42	1.081711
C26	C27	1.388987
C27	H43	1.082082

Total SCF energy

	Value	Units
Total Energy	-2027.42682811	Eh
Nuclear Repulsion	2787.40153748	Eh
Electronic Energy	-4814.82836559	Eh
One Electron Energy	-8322.08595065	Eh
Two Electron Energy	3507.25758506	Eh
Potential Energy	-4048.99374357	Eh
Kinetic Energy	2021.56691546	Eh
Virial Ratio	2.00289870
Dispersion correction	-0.026045573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.05475	20.49642	-0.55833
y	-5.09110	5.80965	0.71855
z	-1.99813	1.68635	-0.31179
μ [Debye]			2.44495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42682811	Eh
Final Single Point Energy	-2027.45287368
Nuclear Repulsion	2787.40153748	Eh
Dispersion correction	-0.026045573	Eh

Report data

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