pyrazoxyfen_CONF4_gas

Title:	pyrazoxyfen_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376767
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_CONF4_gas
Cl	0.684827	0.680287	-1.369714
Cl	5.948234	1.087394	-0.465867
O	-2.554934	-1.700636	1.366824
O	0.096119	-0.233005	2.351412
O	-2.961005	-0.365172	-0.916681
N	-1.673570	-3.229847	-0.069857
N	-0.535891	-3.610041	-0.677919
C	-0.154870	-1.792305	0.604588
C	-1.500095	-2.160913	0.702394
C	0.380689	-2.755760	-0.305560
C	0.528687	-0.753667	1.339880
C	1.875303	-0.312366	0.847434
C	1.769896	-2.921370	-0.817904
C	-2.921522	-3.883615	-0.368937
C	-2.751426	-0.308585	1.445092
C	-2.879827	0.325556	0.068914
C	2.045359	0.359334	-0.355594
C	2.988883	-0.504472	1.656372
C	-2.914326	1.808933	-0.005308
C	3.292758	0.801105	-0.767479
C	4.247870	-0.091112	1.260375
C	4.388065	0.558772	0.044136
C	-3.060001	2.407508	-1.256727
C	-2.800838	2.616307	1.125217
C	-3.091495	3.784838	-1.373192
C	-2.835552	3.996338	1.007414
C	-2.979467	4.581610	-0.240975
H	1.838963	-3.866846	-1.352457
H	2.043005	-2.125397	-1.510718
H	2.509802	-2.925222	-0.018385
H	-2.702170	-4.701213	-1.047820
H	-3.385474	-4.281649	0.531766
H	-3.608287	-3.187617	-0.848407
H	-3.692205	-0.170123	1.984848
H	-1.961162	0.161144	2.032049
H	2.865952	-0.998563	2.611332
H	3.404917	1.329409	-1.703598
H	5.108405	-0.262144	1.891406
H	-3.145445	1.782515	-2.135425
H	-2.674240	2.184373	2.109079
H	-3.201340	4.241335	-2.347852
H	-2.743494	4.613677	1.890752
H	-3.001387	5.659529	-0.333127

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	1.726991
Cl2	C22	1.724434
O3	C15	1.408027
O3	C9	1.328912
O4	C11	1.217128
O5	C16	1.206272
N6	N7	1.344842
N6	C9	1.330070
N6	C14	1.440224
N7	C10	1.307121
C8	C11	1.444532
C8	C9	1.398238
C8	C10	1.429489
C10	C13	1.489906
C11	C12	1.500208
C12	C18	1.389729
C12	C17	1.388300
C13	H30	1.089361
C13	H29	1.090024
C13	H28	1.088321
C14	H32	1.088553
C14	H31	1.085110
C14	H33	1.089014
C15	H34	1.093423
C15	H35	1.090725
C15	C16	1.520687
C16	C19	1.485633
C17	C20	1.385935
C18	C21	1.383014
C18	H36	1.082214
C19	C24	1.393850
C19	C23	1.394834
C20	C22	1.384609
C20	H37	1.080742
C21	C22	1.386088
C21	H38	1.080728
C23	H39	1.081678
C23	C25	1.382604
C24	C26	1.385485
C24	H40	1.081933
C25	H41	1.081858
C25	C27	1.388996
C26	H42	1.081604
C26	C27	1.386265
C27	H43	1.082073

Total SCF energy

	Value	Units
Total Energy	-2027.42704715	Eh
Nuclear Repulsion	2781.62472729	Eh
Electronic Energy	-4809.05177443	Eh
One Electron Energy	-8310.58420106	Eh
Two Electron Energy	3501.53242663	Eh
Potential Energy	-4048.98441114	Eh
Kinetic Energy	2021.55736399	Eh
Virial Ratio	2.00290355
Dispersion correction	-0.025749869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.45214	20.82594	-0.62620
y	-4.73087	5.48122	0.75035
z	3.33516	-3.00202	0.33314
μ [Debye]			2.62450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42704715	Eh
Final Single Point Energy	-2027.45279702
Nuclear Repulsion	2781.62472729	Eh
Dispersion correction	-0.025749869	Eh

Report data

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