pyrazoxyfen_CONF9_octanol

Title:	pyrazoxyfen_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376699
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_CONF9_octanol
Cl	2.209580	0.083937	-2.824212
Cl	5.278035	1.391828	1.357111
O	-2.964979	-1.842186	-0.062139
O	-0.595887	0.096471	-1.468131
O	-2.022090	-0.011900	1.632569
N	-1.670640	-3.627602	0.368166
N	-0.401611	-4.079864	0.398759
C	-0.433233	-1.923400	-0.262783
C	-1.746131	-2.357595	-0.030268
C	0.354402	-3.073683	0.044553
C	0.041899	-0.642792	-0.739000
C	1.384268	-0.195916	-0.253599
C	1.829441	-3.252786	-0.052964
C	-2.769441	-4.479938	0.753841
C	-3.226263	-0.485233	-0.345976
C	-2.557459	0.444250	0.646663
C	2.396161	0.221757	-1.111653
C	1.605519	-0.109958	1.117173
C	-2.579078	1.898401	0.366434
C	3.601933	0.701543	-0.626981
C	2.791539	0.387365	1.628432
C	3.780530	0.786595	0.744631
C	-1.787506	2.741372	1.148737
C	-3.362881	2.443814	-0.650150
C	-1.774818	4.104604	0.911636
C	-3.357853	3.811309	-0.877064
C	-2.561677	4.641604	-0.100182
H	2.075351	-4.311564	0.022156
H	2.221690	-2.883131	-1.000512
H	2.360481	-2.732443	0.744718
H	-3.301184	-4.071260	1.612088
H	-3.469784	-4.616970	-0.068929
H	-2.356221	-5.446351	1.025820
H	-2.957283	-0.239822	-1.372904
H	-4.310122	-0.378403	-0.255153
H	0.831732	-0.433371	1.801785
H	4.386634	1.002830	-1.307486
H	2.938397	0.454577	2.697487
H	-1.170626	2.328812	1.936446
H	-3.987564	1.814768	-1.271618
H	-1.149889	4.750486	1.514871
H	-3.972657	4.227379	-1.664242
H	-2.552325	5.708440	-0.283536

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	1.728197
Cl2	C22	1.727414
O3	C9	1.323727
O3	C15	1.410728
O4	C11	1.218570
O5	C16	1.211075
N6	C9	1.333179
N6	C14	1.443117
N6	N7	1.347558
N7	C10	1.307447
C8	C11	1.446544
C8	C10	1.427577
C8	C9	1.402245
C10	C13	1.489069
C11	C12	1.495750
C12	C18	1.391171
C12	C17	1.390912
C13	H28	1.089553
C13	H29	1.090115
C13	H30	1.090439
C14	H33	1.085669
C14	H31	1.089200
C14	H32	1.089132
C15	H34	1.089568
C15	H35	1.092891
C15	C16	1.515444
C16	C19	1.481064
C17	C20	1.385275
C18	C21	1.383965
C18	H36	1.082606
C19	C23	1.396132
C19	C24	1.394728
C20	C22	1.385803
C20	H37	1.081488
C21	C22	1.385132
C21	H38	1.081186
C23	H39	1.082235
C23	C25	1.383756
C24	C26	1.386203
C24	H40	1.082659
C25	C27	1.389709
C25	H41	1.082401
C26	C27	1.388104
C26	H42	1.082011
C27	H43	1.082518

Solvation input


CPCM Dielectric	-0.03210967Eh
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	-2027.45165679	Eh
Nuclear Repulsion	2769.23702098	Eh
Electronic Energy	-4796.68867777	Eh
One Electron Energy	-8286.93125184	Eh
Two Electron Energy	3490.24257407	Eh
Potential Energy	-4048.94366186	Eh
Kinetic Energy	2021.49200508	Eh
Virial Ratio	2.00294815
Dispersion correction	-0.025360342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.65001	23.04132	-1.60870
y	-5.94362	6.58211	0.63849
z	6.08712	-5.89991	0.18721
μ [Debye]			4.42494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45165679	Eh
Final Single Point Energy	-2027.47701713
CPCM Dielectric	-0.03210967	Eh
Nuclear Repulsion	2769.23702098	Eh
Dispersion correction	-0.025360342	Eh

Report data

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