pyrazoxyfen_CONF53_gas

Title:	pyrazoxyfen_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376762
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_CONF53_gas
Cl	2.410021	-2.302642	-2.058504
Cl	6.433929	0.428334	0.200456
O	-2.547442	-1.172436	-0.814411
O	0.056614	0.418442	-1.578851
O	-3.510943	0.117804	1.339764
N	-1.784067	-2.560489	0.823873
N	-0.683751	-2.915137	1.509250
C	-0.192219	-1.236629	0.082970
C	-1.552045	-1.565339	-0.026526
C	0.278863	-2.136890	1.089874
C	0.545194	-0.294573	-0.722878
C	2.021136	-0.159605	-0.470902
C	1.634680	-2.300235	1.686293
C	-3.041208	-3.220083	1.072007
C	-2.844222	0.199380	-0.938867
C	-3.388306	0.792109	0.347040
C	2.950787	-0.995883	-1.068338
C	2.484711	0.879828	0.324318
C	-3.759319	2.232217	0.327527
C	4.311745	-0.825386	-0.871799
C	3.837950	1.068997	0.543794
C	4.742637	0.209339	-0.059171
C	-4.303105	2.794524	1.481733
C	-3.582137	3.032893	-0.799908
C	-4.661067	4.129949	1.507027
C	-3.941621	4.370610	-0.773092
C	-4.480550	4.920330	0.379519
H	1.568512	-2.998715	2.518221
H	2.348506	-2.703665	0.968668
H	2.040263	-1.360509	2.058125
H	-3.373522	-3.775913	0.196409
H	-2.883039	-3.911620	1.892700
H	-3.801861	-2.494054	1.347951
H	-1.970904	0.757695	-1.284288
H	-3.607347	0.265274	-1.718687
H	1.772692	1.549465	0.789599
H	5.021252	-1.488413	-1.345878
H	4.185698	1.877303	1.171185
H	-4.439955	2.175577	2.358024
H	-3.155496	2.629859	-1.708938
H	-5.080852	4.558425	2.407089
H	-3.798101	4.983593	-1.652493
H	-4.759153	5.965645	0.400726

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	1.726405
Cl2	C22	1.725060
O3	C15	1.409059
O3	C9	1.328891
O4	C11	1.216466
O5	C16	1.206328
N6	C9	1.329412
N6	N7	1.343954
N6	C14	1.441193
N7	C10	1.306970
C8	C10	1.430470
C8	C9	1.403270
C8	C11	1.442442
C10	C13	1.490180
C11	C12	1.503367
C12	C17	1.385836
C12	C18	1.388415
C13	H30	1.088964
C13	H28	1.088282
C13	H29	1.089628
C14	H32	1.084794
C14	H33	1.087132
C14	H31	1.089060
C15	C16	1.516876
C15	H34	1.092573
C15	H35	1.093079
C16	C19	1.487260
C17	C20	1.385606
C18	C21	1.383911
C18	H36	1.082530
C19	C24	1.394125
C19	C23	1.394304
C20	C22	1.384445
C20	H37	1.080628
C21	H38	1.080697
C21	C22	1.386015
C23	H39	1.081531
C23	C25	1.382800
C24	H40	1.082033
C24	C26	1.385437
C25	C27	1.388727
C25	H41	1.081630
C26	C27	1.386055
C26	H42	1.081523
C27	H43	1.082013

Total SCF energy

	Value	Units
Total Energy	-2027.42756581	Eh
Nuclear Repulsion	2674.80033193	Eh
Electronic Energy	-4702.22789774	Eh
One Electron Energy	-8096.70934056	Eh
Two Electron Energy	3394.48144282	Eh
Potential Energy	-4048.98407214	Eh
Kinetic Energy	2021.55650632	Eh
Virial Ratio	2.00290423
Dispersion correction	-0.023556653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.90288	29.82473	-1.07815
y	8.26747	-7.15555	1.11192
z	10.49994	-10.36375	0.13620
μ [Debye]			3.95192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42756581	Eh
Final Single Point Energy	-2027.45112247
Nuclear Repulsion	2674.80033193	Eh
Dispersion correction	-0.023556653	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License