pyrazoxyfen_CONF242_octanol

Title:	pyrazoxyfen_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376719
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_CONF242_octanol
Cl	1.500099	-0.924452	-2.531116
Cl	4.409508	2.851737	-0.106116
O	-0.638482	0.020911	-0.136878
O	2.075246	-3.354403	0.533135
O	-1.835439	0.895497	2.956682
N	-2.055659	-1.793568	-0.427412
N	-2.045113	-3.138681	-0.445936
C	0.019793	-2.370147	0.001244
C	-0.849770	-1.293267	-0.162459
C	-0.814515	-3.506183	-0.181309
C	1.447611	-2.357281	0.223157
C	2.180022	-1.055554	0.091953
C	-0.446071	-4.944042	-0.134163
C	-3.291978	-1.080966	-0.650159
C	-0.365561	0.621623	1.130247
C	-1.630872	1.146885	1.789222
C	2.244060	-0.326232	-1.089417
C	2.859453	-0.567605	1.203461
C	-2.575267	1.967830	0.996145
C	2.930876	0.874369	-1.163583
C	3.543250	0.634905	1.161950
C	3.565062	1.346915	-0.026253
C	-2.188723	2.619825	-0.175319
C	-3.887041	2.103682	1.454854
C	-3.101359	3.395873	-0.873125
C	-4.799443	2.865857	0.747071
C	-4.407295	3.513901	-0.417988
H	-0.119023	-5.241250	0.862763
H	-1.303268	-5.558449	-0.406433
H	0.368617	-5.172681	-0.821793
H	-3.100240	-0.132862	-1.144225
H	-3.920639	-1.688766	-1.295028
H	-3.814543	-0.900576	0.288469
H	0.110802	-0.082092	1.814098
H	0.329493	1.445330	0.950384
H	2.831310	-1.126554	2.130306
H	2.975618	1.425271	-2.093044
H	4.048752	1.006763	2.042525
H	-1.175099	2.548835	-0.547167
H	-4.197370	1.600258	2.361472
H	-2.792143	3.907624	-1.775030
H	-5.817293	2.956858	1.103036
H	-5.120156	4.113055	-0.969904

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	1.729116
Cl2	C22	1.727413
O3	C15	1.428617
O3	C9	1.331300
O4	C11	1.218304
O5	C16	1.211613
N6	N7	1.345282
N6	C14	1.444265
N6	C9	1.332167
N7	C10	1.311281
C8	C10	1.421258
C8	C11	1.445017
C8	C9	1.393775
C10	C13	1.485063
C11	C12	1.499378
C12	C17	1.389837
C12	C18	1.391104
C13	H30	1.090334
C13	H28	1.090484
C13	H29	1.089226
C14	H31	1.086170
C14	H32	1.086504
C14	H33	1.089329
C15	H35	1.092677
C15	H34	1.090774
C15	C16	1.520250
C16	C19	1.481487
C17	C20	1.385157
C18	H36	1.082708
C18	C21	1.383955
C19	C23	1.395293
C19	C24	1.396288
C20	H37	1.081385
C20	C22	1.385284
C21	H38	1.081306
C21	C22	1.385374
C23	C25	1.386394
C23	H39	1.082009
C24	H40	1.082449
C24	C26	1.383599
C25	H41	1.082098
C25	C27	1.388002
C26	H42	1.082133
C26	C27	1.389642
C27	H43	1.082482

Solvation input


CPCM Dielectric	-0.03587888Eh
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	-2027.44947816	Eh
Nuclear Repulsion	2786.95203592	Eh
Electronic Energy	-4814.40151408	Eh
One Electron Energy	-8319.75995175	Eh
Two Electron Energy	3505.35843767	Eh
Potential Energy	-4048.94543381	Eh
Kinetic Energy	2021.49595565	Eh
Virial Ratio	2.00294511
Dispersion correction	-0.026762358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.68059	26.29058	-1.39001
y	-3.56903	6.12998	2.56095
z	6.00455	-6.69497	-0.69042
μ [Debye]			7.61152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44947816	Eh
Final Single Point Energy	-2027.47624052
CPCM Dielectric	-0.03587888	Eh
Nuclear Repulsion	2786.95203592	Eh
Dispersion correction	-0.026762358	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License