pyrazoxyfen_CONF54_octanol

Title:	pyrazoxyfen_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376705
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_CONF54_octanol
Cl	2.606907	-2.201516	-2.137861
Cl	6.291153	0.667965	0.508141
O	-2.566858	-1.200340	-0.894192
O	0.098290	0.158883	-1.775873
O	-3.238272	0.149011	1.327235
N	-1.844699	-2.637746	0.719966
N	-0.755720	-3.009253	1.419968
C	-0.225602	-1.322661	0.022585
C	-1.587799	-1.634636	-0.111370
C	0.221565	-2.230968	1.032006
C	0.541628	-0.429067	-0.802601
C	1.981344	-0.200147	-0.445465
C	1.565686	-2.400088	1.648314
C	-3.111745	-3.296916	0.924353
C	-2.831473	0.185361	-1.008452
C	-3.243536	0.804081	0.308594
C	3.002611	-0.923835	-1.040479
C	2.315783	0.808112	0.448552
C	-3.640281	2.233061	0.297224
C	4.334399	-0.673666	-0.754814
C	3.638291	1.086285	0.749179
C	4.634538	0.338726	0.141744
C	-3.599688	3.003949	-0.865571
C	-4.066286	2.819422	1.490544
C	-3.972306	4.338499	-0.832130
C	-4.441464	4.150769	1.519931
C	-4.392740	4.912926	0.358921
H	1.508175	-3.153654	2.432881
H	2.312415	-2.732392	0.927089
H	1.929073	-1.475366	2.095738
H	-2.993964	-3.992025	1.749604
H	-3.886600	-2.576355	1.177176
H	-3.413797	-3.851756	0.037462
H	-1.976029	0.722231	-1.421126
H	-3.646622	0.266974	-1.729289
H	1.530781	1.381811	0.924648
H	5.117909	-1.254770	-1.221309
H	3.883936	1.873967	1.447711
H	-3.274985	2.580585	-1.807084
H	-4.104388	2.231048	2.397887
H	-3.934034	4.929493	-1.737596
H	-4.771443	4.597214	2.448738
H	-4.682738	5.955495	0.383200

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	1.730115
Cl2	C22	1.728299
O3	C15	1.415360
O3	C9	1.326642
O4	C11	1.220448
O5	C16	1.211104
N6	C9	1.327911
N6	N7	1.346809
N6	C14	1.442804
N7	C10	1.308177
C8	C10	1.429654
C8	C9	1.403871
C8	C11	1.438083
C10	C13	1.488321
C11	C12	1.500911
C12	C17	1.385912
C12	C18	1.388417
C13	H30	1.089656
C13	H28	1.089364
C13	H29	1.090044
C14	H31	1.085398
C14	H32	1.087901
C14	H33	1.088879
C15	C16	1.512356
C15	H34	1.091015
C15	H35	1.091208
C16	C19	1.483078
C17	C20	1.384864
C18	H36	1.082602
C18	C21	1.384480
C19	C23	1.395711
C19	C24	1.396178
C20	C22	1.385221
C20	H37	1.081290
C21	H38	1.081079
C21	C22	1.385760
C23	H39	1.082181
C23	C25	1.385996
C24	H40	1.082085
C24	C26	1.383513
C25	C27	1.387564
C25	H41	1.081946
C26	C27	1.389677
C26	H42	1.082073
C27	H43	1.082422

Solvation input


CPCM Dielectric	-0.03225738Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.45412493	Eh
Nuclear Repulsion	2677.86342631	Eh
Electronic Energy	-4705.31755123	Eh
One Electron Energy	-8103.57088956	Eh
Two Electron Energy	3398.25333833	Eh
Potential Energy	-4048.95738657	Eh
Kinetic Energy	2021.50326165	Eh
Virial Ratio	2.00294378
Dispersion correction	-0.023563290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.56662	30.08038	-1.48624
y	7.27586	-5.64122	1.63464
z	9.91018	-9.66987	0.24031
μ [Debye]			5.64869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45412493	Eh
Final Single Point Energy	-2027.47768822
CPCM Dielectric	-0.03225738	Eh
Nuclear Repulsion	2677.86342631	Eh
Dispersion correction	-0.023563290	Eh

Report data

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