pyrazoxyfen_CONF24_gas

Title:	pyrazoxyfen_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376777
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_CONF24_gas
Cl	0.839312	0.777935	-1.232678
Cl	6.104583	0.915236	-0.238630
O	-2.517672	-1.607770	1.398384
O	0.115463	-0.169182	2.403031
O	-2.854070	-0.360455	-0.945300
N	-1.640382	-3.173559	-0.005792
N	-0.499757	-3.574992	-0.594925
C	-0.111758	-1.748914	0.672548
C	-1.463309	-2.096099	0.752882
C	0.423291	-2.728741	-0.219728
C	0.572346	-0.718966	1.418451
C	1.948935	-0.325980	0.969735
C	1.814779	-2.914148	-0.718288
C	-2.890685	-3.820465	-0.309334
C	-2.714818	-0.213631	1.418134
C	-2.841490	0.364508	0.018255
C	2.169942	0.371588	-0.209227
C	3.037655	-0.596326	1.789054
C	-2.955760	1.840545	-0.106195
C	3.443365	0.765327	-0.589305
C	4.321202	-0.231411	1.424854
C	4.512346	0.447024	0.231498
C	-3.011888	2.397772	-1.383313
C	-3.013808	2.679714	1.005075
C	-3.122859	3.766685	-1.543799
C	-3.132596	4.050432	0.843024
C	-3.185989	4.595053	-0.430815
H	1.872408	-3.853784	-1.264336
H	2.109852	-2.113892	-1.397217
H	2.545975	-2.941778	0.088742
H	-3.373859	-4.189147	0.593615
H	-3.561323	-3.130454	-0.818940
H	-2.669548	-4.658360	-0.962308
H	-3.652635	-0.055441	1.957122
H	-1.923326	0.286267	1.979908
H	2.875644	-1.114422	2.725188
H	3.596199	1.313448	-1.508084
H	5.161905	-0.462417	2.063356
H	-2.963494	1.748350	-2.246883
H	-2.962194	2.279241	2.009076
H	-3.160217	4.191801	-2.537777
H	-3.178177	4.692689	1.712046
H	-3.274807	5.666021	-0.557220

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	1.727179
Cl2	C22	1.724953
O3	C15	1.408148
O3	C9	1.329218
O4	C11	1.216718
O5	C16	1.205889
N6	N7	1.345084
N6	C9	1.329609
N6	C14	1.440098
N7	C10	1.307261
C8	C11	1.444009
C8	C9	1.397741
C8	C10	1.429159
C10	C13	1.489690
C11	C12	1.500260
C12	C18	1.389130
C12	C17	1.387587
C13	H30	1.089361
C13	H29	1.090148
C13	H28	1.088304
C14	H31	1.088439
C14	H32	1.088838
C14	H33	1.085055
C15	H34	1.093176
C15	H35	1.091764
C15	C16	1.519853
C16	C19	1.485675
C17	C20	1.386036
C18	C21	1.383220
C18	H36	1.082136
C19	C24	1.393734
C19	C23	1.394519
C20	C22	1.384830
C20	H37	1.080717
C21	C22	1.385968
C21	H38	1.080662
C23	H39	1.081593
C23	C25	1.382748
C24	H40	1.082156
C24	C26	1.385366
C25	H41	1.081717
C25	C27	1.388853
C26	H42	1.081559
C26	C27	1.386409
C27	H43	1.082053

Total SCF energy

	Value	Units
Total Energy	-2027.42716653	Eh
Nuclear Repulsion	2770.88891526	Eh
Electronic Energy	-4798.31608179	Eh
One Electron Energy	-8289.10275599	Eh
Two Electron Energy	3490.78667420	Eh
Potential Energy	-4048.98868281	Eh
Kinetic Energy	2021.56151628	Eh
Virial Ratio	2.00290154
Dispersion correction	-0.025503249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.57167	21.84617	-0.72550
y	-4.52668	5.27218	0.74551
z	2.28031	-2.00935	0.27095
μ [Debye]			2.73234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42716653	Eh
Final Single Point Energy	-2027.45266978
Nuclear Repulsion	2770.88891526	Eh
Dispersion correction	-0.025503249	Eh

Report data

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