pyrazoxyfen_CONF3_octanol

Title:	pyrazoxyfen_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376710
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_CONF3_octanol
Cl	0.572182	0.517392	1.568175
Cl	5.692104	1.392755	0.287780
O	-2.764882	-1.822250	-0.939004
O	-0.198248	-0.299273	-2.229041
O	-2.782442	-0.239289	1.216367
N	-1.682153	-3.338011	0.352208
N	-0.468338	-3.709453	0.800567
C	-0.281820	-1.851687	-0.462901
C	-1.623722	-2.251628	-0.414764
C	0.380866	-2.823792	0.345931
C	0.309745	-0.780081	-1.229198
C	1.644740	-0.253814	-0.801177
C	1.827942	-2.971051	0.662862
C	-2.865191	-4.074902	0.723653
C	-2.993511	-0.441589	-1.132213
C	-2.844392	0.343297	0.157402
C	1.861915	0.356968	0.428161
C	2.702688	-0.312653	-1.702730
C	-2.777697	1.820161	0.064953
C	3.100361	0.875445	0.771248
C	3.954895	0.176744	-1.378146
C	4.138922	0.767669	-0.137993
C	-2.537123	2.553531	1.228662
C	-2.926389	2.495612	-1.146788
C	-2.434019	3.931914	1.177103
C	-2.830617	3.877232	-1.194110
C	-2.578605	4.596303	-0.034845
H	2.174365	-2.207877	1.360662
H	1.998844	-3.941482	1.127134
H	2.452533	-2.907899	-0.227662
H	-2.586397	-4.777589	1.502768
H	-3.628309	-3.402768	1.111975
H	-3.271176	-4.628185	-0.122390
H	-2.358019	-0.050390	-1.924158
H	-4.029631	-0.359577	-1.470105
H	2.550506	-0.771794	-2.671052
H	3.247531	1.357271	1.728004
H	4.769582	0.102837	-2.084973
H	-2.423185	2.043923	2.175963
H	-3.119245	1.960067	-2.066844
H	-2.238049	4.491217	2.082359
H	-2.946420	4.390519	-2.139361
H	-2.493442	5.674470	-0.074844

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	1.728809
Cl2	C22	1.727539
O3	C15	1.412737
O3	C9	1.327192
O4	C11	1.220213
O5	C16	1.210228
N6	N7	1.346232
N6	C9	1.331123
N6	C14	1.442414
N7	C10	1.308525
C8	C10	1.427708
C8	C11	1.444126
C8	C9	1.401061
C10	C13	1.488677
C11	C12	1.497455
C12	C18	1.391227
C12	C17	1.389781
C13	H29	1.089262
C13	H28	1.090582
C13	H30	1.089557
C14	H32	1.088534
C14	H31	1.085594
C14	H33	1.089374
C15	C16	1.517033
C15	H34	1.088147
C15	H35	1.092905
C16	C19	1.481257
C17	C20	1.385740
C18	C21	1.383071
C18	H36	1.082413
C19	C23	1.396398
C19	C24	1.395227
C20	H37	1.081294
C20	C22	1.384537
C21	C22	1.386015
C21	H38	1.081102
C23	H39	1.081694
C23	C25	1.383195
C24	C26	1.385744
C24	H40	1.081899
C25	C27	1.389653
C25	H41	1.081995
C26	C27	1.387252
C26	H42	1.081838
C27	H43	1.082265

Solvation input


CPCM Dielectric	-0.03184414Eh
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	-2027.45214967	Eh
Nuclear Repulsion	2802.07430337	Eh
Electronic Energy	-4829.52645304	Eh
One Electron Energy	-8352.53499683	Eh
Two Electron Energy	3523.00854379	Eh
Potential Energy	-4048.95888696	Eh
Kinetic Energy	2021.50673729	Eh
Virial Ratio	2.00294108
Dispersion correction	-0.026240648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.87590	19.22654	-0.64936
y	-5.49775	6.45330	0.95555
z	-4.10368	3.28073	-0.82295
μ [Debye]			3.60539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45214967	Eh
Final Single Point Energy	-2027.47839032
CPCM Dielectric	-0.03184414	Eh
Nuclear Repulsion	2802.07430337	Eh
Dispersion correction	-0.026240648	Eh

Report data

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