pyrazoxyfen_CONF147_gas

Title:	pyrazoxyfen_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/296900
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF147_gas
Cl	2.430872	-2.285804	-1.073642
Cl	3.305377	2.877337	-2.175815
O	-0.816274	-1.410533	-1.217421
O	1.478643	-1.292824	2.668012
O	-2.938463	-0.250682	0.055809
N	-1.677336	-3.116388	0.029538
N	-1.555438	-3.777123	1.192219
C	-0.059439	-2.090255	1.100186
C	-0.820400	-2.101145	-0.070992
C	-0.602052	-3.174453	1.853376
C	1.047340	-1.263757	1.534831
C	1.659499	-0.282240	0.578733
C	-0.200499	-3.660529	3.199494
C	-2.716856	-3.473383	-0.901337
C	-0.960643	-0.012463	-1.234966
C	-2.116893	0.504877	-0.398781
C	2.278713	-0.632232	-0.615066
C	1.632131	1.062467	0.937604
C	-2.173767	1.971846	-0.161453
C	2.801323	0.333739	-1.463323
C	2.131740	2.044657	0.102230
C	2.703159	1.667620	-1.103460
C	-1.304152	2.865750	-0.785819
C	-3.130157	2.462940	0.726560
C	-1.388967	4.224011	-0.526624
C	-3.207067	3.818220	0.991791
C	-2.336806	4.700986	0.366126
H	-0.361889	-2.899714	3.961805
H	-0.785077	-4.542405	3.454450
H	0.857172	-3.919236	3.233803
H	-3.513136	-2.731061	-0.891812
H	-2.321879	-3.562858	-1.910725
H	-3.113905	-4.433246	-0.587807
H	-0.039485	0.487433	-0.937868
H	-1.138060	0.252622	-2.281123
H	1.182982	1.343676	1.880953
H	3.279790	0.046303	-2.388787
H	2.076012	3.086878	0.382861
H	-0.550596	2.521344	-1.481929
H	-3.805836	1.772235	1.212547
H	-0.712148	4.908282	-1.020355
H	-3.946350	4.189202	1.688705
H	-2.398486	5.760992	0.574333

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	1.722714
Cl2	C22	1.725117
O3	C15	1.405614
O3	C9	1.338380
O4	C11	1.212834
O5	C16	1.205197
N6	C14	1.440339
N6	N7	1.342854
N6	C9	1.332353
N7	C10	1.307396
C8	C11	1.448094
C8	C10	1.427308
C8	C9	1.396724
C10	C13	1.486455
C11	C12	1.500746
C12	C18	1.392040
C12	C17	1.389632
C13	H30	1.089392
C13	H28	1.089038
C13	H29	1.088319
C14	H31	1.088666
C14	H32	1.087601
C14	H33	1.085028
C15	C16	1.517814
C15	H35	1.093705
C15	H34	1.089355
C16	C19	1.487131
C17	C20	1.387718
C18	C21	1.382807
C18	H36	1.081998
C19	C23	1.394678
C19	C24	1.394425
C20	C22	1.385055
C20	H37	1.080756
C21	C22	1.386494
C21	H38	1.080779
C23	C25	1.385369
C23	H39	1.082142
C24	C26	1.383129
C24	H40	1.081572
C25	C27	1.386689
C25	H41	1.081703
C26	C27	1.388556
C26	H42	1.081599
C27	H43	1.082020

Total SCF energy

	Value	Units
Total Energy	-2027.42080726	Eh
Nuclear Repulsion	2830.20860474	Eh
Electronic Energy	-4857.62941200	Eh
One Electron Energy	-8406.86909373	Eh
Two Electron Energy	3549.23968172	Eh
Potential Energy	-4048.98608858	Eh
Kinetic Energy	2021.56528132	Eh
Virial Ratio	2.00289653
Dispersion correction	-0.027504062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.86438	22.23439	-0.63000
y	1.65841	0.21114	1.86954
z	9.57493	-10.85438	-1.27946
μ [Debye]			5.97680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42080726	Eh
Nuclear Repulsion	2830.20860474	Eh
Dispersion correction	-0.027504062	Eh

Report data

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