pyrazoxyfen_CONF33_gas

Title:	pyrazoxyfen_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376769
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_CONF33_gas
Cl	0.786271	0.449323	1.398884
Cl	5.858817	1.268384	-0.085447
O	-2.696463	-1.759010	-1.028292
O	-0.156915	-0.287758	-2.365606
O	-2.591326	-0.216094	1.149764
N	-1.626717	-3.289330	0.260734
N	-0.416913	-3.685702	0.694800
C	-0.208889	-1.855612	-0.609438
C	-1.556226	-2.216140	-0.523201
C	0.443094	-2.832913	0.204134
C	0.377814	-0.796469	-1.397496
C	1.744512	-0.307612	-1.020003
C	1.892606	-3.016954	0.495752
C	-2.824099	-3.939420	0.726069
C	-2.885379	-0.375321	-1.195480
C	-2.724268	0.383071	0.112194
C	2.021924	0.285979	0.205199
C	2.761056	-0.363614	-1.966804
C	-2.740383	1.866567	0.052194
C	3.282952	0.780770	0.498807
C	4.033098	0.103516	-1.691388
C	4.282612	0.672911	-0.452414
C	-2.520950	2.582602	1.228252
C	-2.964818	2.561914	-1.134342
C	-2.526172	3.965173	1.215719
C	-2.976903	3.947146	-1.144447
C	-2.756091	4.650033	0.029696
H	2.272212	-2.250526	1.171458
H	2.037721	-3.983362	0.974652
H	2.502532	-2.986357	-0.406438
H	-2.517135	-4.742007	1.388619
H	-3.449824	-3.237196	1.275163
H	-3.396546	-4.357435	-0.100298
H	-2.221551	0.018920	-1.966150
H	-3.914223	-0.259224	-1.546684
H	2.549572	-0.792659	-2.937386
H	3.477983	1.248307	1.453309
H	4.817796	0.036603	-2.431387
H	-2.342996	2.045241	2.149707
H	-3.127416	2.036538	-2.066211
H	-2.348745	4.513010	2.131435
H	-3.152171	4.476667	-2.071116
H	-2.759784	5.732015	0.020498

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	1.725805
Cl2	C22	1.724435
O3	C15	1.406498
O3	C9	1.328241
O4	C11	1.217357
O5	C16	1.205497
N6	N7	1.345046
N6	C9	1.330887
N6	C14	1.439749
N7	C10	1.306757
C8	C10	1.429020
C8	C11	1.444659
C8	C9	1.397403
C10	C13	1.489965
C11	C12	1.499782
C12	C18	1.390299
C12	C17	1.389398
C13	H29	1.088278
C13	H28	1.089996
C13	H30	1.089446
C14	H32	1.089107
C14	H31	1.085055
C14	H33	1.088722
C15	C16	1.520239
C15	H34	1.090883
C15	H35	1.093317
C16	C19	1.484796
C17	C20	1.386079
C18	C21	1.382807
C18	H36	1.082051
C19	C23	1.394263
C19	C24	1.393466
C20	H37	1.080603
C20	C22	1.384115
C21	C22	1.386191
C21	H38	1.080660
C23	C25	1.382638
C23	H39	1.081436
C24	C26	1.385322
C24	H40	1.082053
C25	C27	1.388721
C25	H41	1.081731
C26	C27	1.386153
C26	H42	1.081585
C27	H43	1.082027

Total SCF energy

	Value	Units
Total Energy	-2027.42585885	Eh
Nuclear Repulsion	2793.70066007	Eh
Electronic Energy	-4821.12651892	Eh
One Electron Energy	-8334.83964901	Eh
Two Electron Energy	3513.71313009	Eh
Potential Energy	-4048.99916559	Eh
Kinetic Energy	2021.57330674	Eh
Virial Ratio	2.00289505
Dispersion correction	-0.025907424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.03441	20.31218	-0.72223
y	-4.65323	5.40196	0.74873
z	-2.86722	2.48028	-0.38694
μ [Debye]			2.82123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42585885	Eh
Final Single Point Energy	-2027.45176628
Nuclear Repulsion	2793.70066007	Eh
Dispersion correction	-0.025907424	Eh

Report data

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