pyrazoxyfen_CONF10_octanol

Title:	pyrazoxyfen_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376757
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_octanol
Cl	2.038854	0.365260	2.906995
Cl	5.193485	1.459650	-1.267268
O	-2.986795	-1.861969	0.002787
O	-0.708692	0.140879	1.501261
O	-1.965789	-0.139227	-1.757937
N	-1.657188	-3.659117	-0.254516
N	-0.385782	-4.099465	-0.179784
C	-0.475733	-1.913213	0.367630
C	-1.766700	-2.371280	0.074558
C	0.338274	-3.067869	0.169385
C	-0.036584	-0.606459	0.812676
C	1.307161	-0.150590	0.342215
C	1.804983	-3.219699	0.375326
C	-2.722962	-4.541283	-0.665145
C	-3.255128	-0.489696	0.192408
C	-2.526545	0.375888	-0.816284
C	2.274446	0.370860	1.195668
C	1.574312	-0.163855	-1.023422
C	-2.520323	1.841455	-0.606073
C	3.477886	0.857031	0.711499
C	2.756951	0.338966	-1.535919
C	3.700418	0.843090	-0.656147
C	-3.358650	2.459048	0.321398
C	-1.641214	2.619448	-1.361164
C	-3.320147	3.834848	0.487216
C	-1.593198	3.990545	-1.181197
C	-2.435165	4.600456	-0.259149
H	2.066632	-4.276972	0.390017
H	2.382378	-2.747254	-0.420000
H	2.128432	-2.778982	1.318405
H	-2.281839	-5.506564	-0.892607
H	-3.457643	-4.669168	0.128255
H	-3.221635	-4.164778	-1.556907
H	-4.331743	-0.383420	0.037006
H	-3.039527	-0.185109	1.216169
H	0.837068	-0.568768	-1.704467
H	4.227513	1.240358	1.390106
H	2.936902	0.329709	-2.601851
H	-4.053012	1.881227	0.918094
H	-0.980388	2.149380	-2.077726
H	-3.978453	4.308520	1.203360
H	-0.898024	4.585935	-1.758547
H	-2.398566	5.673498	-0.120609

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	1.727476
Cl2	C22	1.727097
O3	C9	1.324077
O3	C15	1.411061
O4	C11	1.218356
O5	C16	1.210992
N6	C14	1.443159
N6	C9	1.333719
N6	N7	1.347577
N7	C10	1.307810
C8	C11	1.448628
C8	C10	1.426583
C8	C9	1.400826
C10	C13	1.488858
C11	C12	1.494925
C12	C17	1.391378
C12	C18	1.391585
C13	H28	1.089267
C13	H30	1.090068
C13	H29	1.090474
C14	H31	1.085401
C14	H33	1.088885
C14	H32	1.088850
C15	H34	1.092952
C15	H35	1.089653
C15	C16	1.515760
C16	C19	1.480579
C17	C20	1.385298
C18	H36	1.082269
C18	C21	1.383516
C19	C24	1.395804
C19	C23	1.394423
C20	H37	1.081382
C20	C22	1.385702
C21	H38	1.081055
C21	C22	1.385016
C23	C25	1.386291
C23	H39	1.082618
C24	H40	1.082181
C24	C26	1.383691
C25	H41	1.081940
C25	C27	1.387952
C26	C27	1.389630
C26	H42	1.082169
C27	H43	1.082567

Solvation input


CPCM Dielectric	-0.03207817Eh
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	-2027.45125079	Eh
Nuclear Repulsion	2778.04985040	Eh
Electronic Energy	-4805.50110119	Eh
One Electron Energy	-8304.48322149	Eh
Two Electron Energy	3498.98212030	Eh
Potential Energy	-4048.95105594	Eh
Kinetic Energy	2021.49980515	Eh
Virial Ratio	2.00294407
Dispersion correction	-0.025655911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.66833	22.14855	-1.51978
y	-6.96169	7.62155	0.65986
z	-6.66488	6.33774	-0.32714
μ [Debye]			4.29267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45125079	Eh
Final Single Point Energy	-2027.4769067
CPCM Dielectric	-0.03207817	Eh
Nuclear Repulsion	2778.0498504	Eh
Dispersion correction	-0.025655911	Eh

Report data

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