pyrazoxyfen_CONF185_gas

Title:	pyrazoxyfen_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376789
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_CONF185_gas
Cl	2.393598	-2.142982	1.157577
Cl	3.707369	3.035882	1.275373
O	-0.727438	-1.004341	1.364700
O	1.152184	-1.684808	-2.655256
O	-3.100859	-0.108173	0.355971
N	-1.703101	-2.927564	0.598100
N	-1.686112	-3.816881	-0.407787
C	-0.208755	-2.162177	-0.815715
C	-0.850393	-1.923582	0.400242
C	-0.810573	-3.372416	-1.271717
C	0.863030	-1.465390	-1.497940
C	1.625051	-0.394657	-0.770928
C	-0.529985	-4.134538	-2.516427
C	-2.619459	-3.092637	1.697540
C	-0.884174	0.360917	1.074279
C	-2.234223	0.719663	0.481427
C	2.302984	-0.584986	0.428021
C	1.675967	0.866440	-1.360328
C	-2.422196	2.133051	0.056847
C	2.953096	0.465302	1.059996
C	2.306004	1.931493	-0.743253
C	2.931568	1.720245	0.475958
C	-1.443745	3.108194	0.250951
C	-3.622780	2.488631	-0.556619
C	-1.663427	4.413779	-0.156842
C	-3.837525	3.791016	-0.969628
C	-2.859302	4.755949	-0.769191
H	-1.120507	-5.048597	-2.521491
H	-0.774201	-3.552506	-3.403541
H	0.524076	-4.399097	-2.594479
H	-2.102000	-3.006771	2.650425
H	-3.413356	-2.350628	1.652270
H	-3.046295	-4.086505	1.612727
H	-0.761575	0.880815	2.027719
H	-0.096096	0.727028	0.414592
H	1.184821	1.016006	-2.312866
H	3.475957	0.300922	1.991396
H	2.317689	2.908676	-1.204918
H	-0.498447	2.868472	0.720520
H	-4.382329	1.734280	-0.710918
H	-0.899261	5.162394	0.002957
H	-4.769531	4.056612	-1.449918
H	-3.029382	5.774961	-1.090669

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	1.722735
Cl2	C22	1.723900
O3	C15	1.404578
O3	C9	1.338021
O4	C11	1.212903
O5	C16	1.205035
N6	N7	1.342752
N6	C9	1.332005
N6	C14	1.440739
N7	C10	1.307858
C8	C10	1.426465
C8	C11	1.449022
C8	C9	1.395413
C10	C13	1.486224
C11	C12	1.501896
C12	C17	1.390431
C12	C18	1.392965
C13	H30	1.089554
C13	H29	1.088749
C13	H28	1.088231
C14	H31	1.087716
C14	H32	1.087612
C14	H33	1.084968
C15	C16	1.517499
C15	H34	1.092873
C15	H35	1.091005
C16	C19	1.487706
C17	C20	1.387495
C18	C21	1.382775
C18	H36	1.082092
C19	C24	1.394338
C19	C23	1.394972
C20	H37	1.080699
C20	C22	1.384358
C21	C22	1.386518
C21	H38	1.080813
C23	C25	1.385319
C23	H39	1.082382
C24	C26	1.383076
C24	H40	1.081558
C25	H41	1.081624
C25	C27	1.386423
C26	C27	1.388593
C26	H42	1.081598
C27	H43	1.081971

Total SCF energy

	Value	Units
Total Energy	-2027.42228704	Eh
Nuclear Repulsion	2803.63381713	Eh
Electronic Energy	-4831.05610417	Eh
One Electron Energy	-8353.71091165	Eh
Two Electron Energy	3522.65480748	Eh
Potential Energy	-4048.99154645	Eh
Kinetic Energy	2021.56925940	Eh
Virial Ratio	2.00289529
Dispersion correction	-0.026348560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.45274	23.98820	-0.46454
y	1.18553	0.91162	2.09714
z	-7.34493	8.28807	0.94314
μ [Debye]			5.96284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42228704	Eh
Final Single Point Energy	-2027.4486356
Nuclear Repulsion	2803.63381713	Eh
Dispersion correction	-0.026348560	Eh

Report data

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