pyrazoxyfen_CONF17_octanol

Title:	pyrazoxyfen_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376742
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_CONF17_octanol
Cl	0.385478	0.575524	-1.470451
Cl	5.613499	1.439401	-0.752042
O	-2.636749	-1.817794	1.274321
O	0.045751	-0.390143	2.365545
O	-2.993802	-0.347761	-0.938193
N	-1.703395	-3.326916	-0.147631
N	-0.543623	-3.692030	-0.723304
C	-0.221262	-1.863095	0.553213
C	-1.561041	-2.256870	0.631444
C	0.352222	-2.818446	-0.338380
C	0.445997	-0.816904	1.294808
C	1.719646	-0.258503	0.741760
C	1.761319	-2.963286	-0.795637
C	-2.924881	-4.046615	-0.413938
C	-2.844270	-0.426295	1.419761
C	-2.852087	0.288301	0.082334
C	1.795698	0.384401	-0.489040
C	2.871470	-0.329563	1.518621
C	-2.735610	1.765089	0.072149
C	2.986179	0.917512	-0.956115
C	4.077170	0.178034	1.069050
C	4.120473	0.795600	-0.170979
C	-2.190410	2.480159	1.138957
C	-3.146816	2.454878	-1.071419
C	-2.059208	3.858513	1.061270
C	-3.025600	3.830819	-1.140445
C	-2.477235	4.535125	-0.074713
H	2.464491	-2.947014	0.037022
H	1.878269	-3.913517	-1.315406
H	2.054367	-2.172002	-1.486424
H	-3.708038	-3.364180	-0.739679
H	-2.725636	-4.757285	-1.209945
H	-3.265572	-4.589781	0.466521
H	-3.841183	-0.316428	1.855523
H	-2.138831	-0.001507	2.129846
H	2.830232	-0.812413	2.486597
H	3.024121	1.421645	-1.912100
H	4.966074	0.096189	1.679051
H	-1.836134	1.979366	2.029138
H	-3.571383	1.911544	-1.905540
H	-1.622407	4.401949	1.888672
H	-3.354523	4.357225	-2.026857
H	-2.373907	5.611052	-0.132375

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	1.728704
Cl2	C22	1.726627
O3	C15	1.414386
O3	C9	1.327865
O4	C11	1.220164
O5	C16	1.210840
N6	C14	1.442537
N6	N7	1.345280
N6	C9	1.331248
N7	C10	1.309142
C8	C11	1.445584
C8	C9	1.398637
C8	C10	1.427066
C10	C13	1.488495
C11	C12	1.496615
C12	C18	1.391137
C12	C17	1.390675
C13	H28	1.089971
C13	H30	1.090502
C13	H29	1.089393
C14	H33	1.089178
C14	H32	1.085531
C14	H31	1.088650
C15	C16	1.516384
C15	H34	1.093524
C15	H35	1.087341
C16	C19	1.481409
C17	C20	1.385500
C18	C21	1.383286
C18	H36	1.082507
C19	C23	1.395223
C19	C24	1.397371
C20	C22	1.384891
C20	H37	1.081433
C21	C22	1.385978
C21	H38	1.081180
C23	C25	1.386762
C23	H39	1.081077
C24	C26	1.382994
C24	H40	1.082232
C25	H41	1.081994
C25	C27	1.386726
C26	C27	1.390157
C26	H42	1.082137
C27	H43	1.082414

Solvation input


CPCM Dielectric	-0.03117472Eh
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	-2027.45174380	Eh
Nuclear Repulsion	2810.15370660	Eh
Electronic Energy	-4837.60545040	Eh
One Electron Energy	-8368.53001245	Eh
Two Electron Energy	3530.92456205	Eh
Potential Energy	-4048.95040448	Eh
Kinetic Energy	2021.49866067	Eh
Virial Ratio	2.00294489
Dispersion correction	-0.026713964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.96746	18.57008	-0.39738
y	-5.61351	6.68299	1.06948
z	4.63380	-3.93922	0.69458
μ [Debye]			3.39513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4517438	Eh
Final Single Point Energy	-2027.47845777
CPCM Dielectric	-0.03117472	Eh
Nuclear Repulsion	2810.1537066	Eh
Dispersion correction	-0.026713964	Eh

Report data

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