pyrazoxyfen_CONF3_gas

Title:	pyrazoxyfen_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376772
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_CONF3_gas
Cl	0.641552	0.408928	1.586736
Cl	5.728398	1.380356	0.253999
O	-2.734099	-1.803515	-0.957008
O	-0.161867	-0.311775	-2.226626
O	-2.697288	-0.222590	1.198623
N	-1.684816	-3.331037	0.349376
N	-0.483730	-3.720654	0.812797
C	-0.256690	-1.879086	-0.472296
C	-1.602563	-2.252276	-0.426105
C	0.381164	-2.856014	0.352530
C	0.344318	-0.811653	-1.238780
C	1.687369	-0.299135	-0.811726
C	1.823579	-3.025923	0.685106
C	-2.887903	-4.007039	0.759619
C	-2.920694	-0.423241	-1.151795
C	-2.784375	0.358330	0.145841
C	1.913660	0.288931	0.426921
C	2.732544	-0.320124	-1.728531
C	-2.771060	1.840680	0.057020
C	3.152869	0.812390	0.761958
C	3.983195	0.177280	-1.411805
C	4.181565	0.741105	-0.161065
C	-2.590394	2.575318	1.228375
C	-2.927066	2.517175	-1.151256
C	-2.565498	3.957127	1.189821
C	-2.909393	3.901961	-1.187693
C	-2.726632	4.623099	-0.018130
H	2.171608	-2.263164	1.381749
H	1.967161	-3.996304	1.156455
H	2.460508	-2.975893	-0.197288
H	-2.600307	-4.771022	1.474294
H	-3.573425	-3.307673	1.235420
H	-3.388229	-4.478524	-0.084949
H	-2.243646	-0.043849	-1.917842
H	-3.943499	-0.313593	-1.522473
H	2.561028	-0.744339	-2.709031
H	3.307668	1.275263	1.726065
H	4.790471	0.138354	-2.129188
H	-2.464937	2.052929	2.166873
H	-3.057377	1.977411	-2.079868
H	-2.418880	4.519057	2.102451
H	-3.030654	4.416834	-2.131107
H	-2.706739	5.704570	-0.047678

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	1.725639
Cl2	C22	1.724417
O3	C15	1.406384
O3	C9	1.328013
O4	C11	1.217350
O5	C16	1.205571
N6	C9	1.331113
N6	N7	1.345053
N6	C14	1.439686
N7	C10	1.306709
C8	C10	1.428840
C8	C11	1.445033
C8	C9	1.397419
C10	C13	1.489979
C11	C12	1.499612
C12	C18	1.390454
C12	C17	1.389703
C13	H29	1.088313
C13	H28	1.090063
C13	H30	1.089404
C14	H32	1.088779
C14	H31	1.084962
C14	H33	1.088999
C15	C16	1.520952
C15	H34	1.090486
C15	H35	1.093414
C16	C19	1.485068
C17	C20	1.386325
C18	C21	1.382698
C18	H36	1.082015
C19	C23	1.394419
C19	C24	1.393526
C20	H37	1.080609
C20	C22	1.383932
C21	C22	1.386218
C21	H38	1.080670
C23	H39	1.081392
C23	C25	1.382571
C24	C26	1.385378
C24	H40	1.081964
C25	C27	1.388751
C25	H41	1.081737
C26	C27	1.386117
C26	H42	1.081586
C27	H43	1.082057

Total SCF energy

	Value	Units
Total Energy	-2027.42573450	Eh
Nuclear Repulsion	2798.10569115	Eh
Electronic Energy	-4825.53142565	Eh
One Electron Energy	-8343.65912105	Eh
Two Electron Energy	3518.12769540	Eh
Potential Energy	-4048.99770879	Eh
Kinetic Energy	2021.57197428	Eh
Virial Ratio	2.00289565
Dispersion correction	-0.025991310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.45215	19.77347	-0.67868
y	-4.97361	5.70516	0.73155
z	-3.92075	3.47757	-0.44318
μ [Debye]			2.77531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4257345	Eh
Final Single Point Energy	-2027.45172581
Nuclear Repulsion	2798.10569115	Eh
Dispersion correction	-0.025991310	Eh

Report data

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