pyrazoxyfen_CONF10_gas

Title:	pyrazoxyfen_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376807
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_CONF10_gas
Cl	2.182382	-0.048402	3.019948
Cl	5.401317	1.271361	-1.042634
O	-2.937172	-1.797908	0.058951
O	-0.616748	0.137417	1.532558
O	-1.905323	-0.077871	-1.708544
N	-1.649114	-3.615025	-0.276536
N	-0.389763	-4.088737	-0.233531
C	-0.423718	-1.916439	0.383328
C	-1.724250	-2.333794	0.090005
C	0.359178	-3.086390	0.141705
C	0.043190	-0.630642	0.862762
C	1.417868	-0.221556	0.429154
C	1.823373	-3.288716	0.331847
C	-2.730672	-4.454680	-0.721643
C	-3.161603	-0.427078	0.267259
C	-2.487991	0.437222	-0.786109
C	2.419517	0.135803	1.322408
C	1.675781	-0.110675	-0.932724
C	-2.594287	1.910512	-0.642760
C	3.652288	0.585628	0.877322
C	2.891495	0.355677	-1.401032
C	3.872431	0.700507	-0.485138
C	-3.241211	2.513105	0.433768
C	-2.029690	2.714140	-1.632017
C	-3.327680	3.893052	0.516927
C	-2.112750	4.091457	-1.546188
C	-2.764229	4.683476	-0.472574
H	2.052304	-4.349456	0.248307
H	2.413237	-2.756300	-0.414293
H	2.154172	-2.944649	1.312050
H	-2.322156	-5.448232	-0.874480
H	-3.522554	-4.506003	0.023631
H	-3.151731	-4.092492	-1.658967
H	-4.244191	-0.297989	0.190068
H	-2.853076	-0.123875	1.268332
H	0.900952	-0.388941	-1.636002
H	4.428374	0.842681	1.584042
H	3.074779	0.448129	-2.462031
H	-3.675134	1.918721	1.226475
H	-1.525118	2.249206	-2.467719
H	-3.828706	4.351186	1.358670
H	-1.668637	4.707065	-2.316605
H	-2.827209	5.761418	-0.404132

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	1.723893
Cl2	C22	1.724578
O3	C15	1.404613
O3	C9	1.326393
O4	C11	1.214109
O5	C16	1.206528
N6	N7	1.346186
N6	C14	1.439760
N6	C9	1.334747
N7	C10	1.306298
C8	C11	1.449529
C8	C10	1.428318
C8	C9	1.396999
C10	C13	1.490287
C11	C12	1.498368
C12	C18	1.390513
C12	C17	1.388852
C13	H30	1.090233
C13	H29	1.090014
C13	H28	1.088374
C14	H31	1.085076
C14	H33	1.089517
C14	H32	1.088643
C15	C16	1.519984
C15	H35	1.090536
C15	H34	1.092986
C16	C19	1.484059
C17	C20	1.385701
C18	C21	1.383747
C18	H36	1.082770
C19	C24	1.393993
C19	C23	1.393033
C20	H37	1.080666
C20	C22	1.384903
C21	H38	1.080675
C21	C22	1.385642
C23	C25	1.385152
C23	H39	1.081650
C24	C26	1.382486
C24	H40	1.081274
C25	H41	1.081409
C25	C27	1.386131
C26	H42	1.081551
C26	C27	1.388365
C27	H43	1.081947

Total SCF energy

	Value	Units
Total Energy	-2027.42518674	Eh
Nuclear Repulsion	2756.61645649	Eh
Electronic Energy	-4784.04164323	Eh
One Electron Energy	-8260.65134559	Eh
Two Electron Energy	3476.60970236	Eh
Potential Energy	-4048.99009327	Eh
Kinetic Energy	2021.56490653	Eh
Virial Ratio	2.00289888
Dispersion correction	-0.024991608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.09451	23.76963	-1.32488
y	-5.12077	5.70203	0.58126
z	-7.99776	7.70516	-0.29260
μ [Debye]			3.75189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42518674	Eh
Final Single Point Energy	-2027.45017834
Nuclear Repulsion	2756.61645649	Eh
Dispersion correction	-0.024991608	Eh

Report data

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