pyrazoxyfen_CONF177_octanol

Title:	pyrazoxyfen_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376738
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_CONF177_octanol
Cl	2.045807	-2.451965	-1.261923
Cl	3.744226	2.449572	-2.523462
O	-0.945188	-0.975617	-0.969570
O	1.685267	-1.248169	2.608954
O	-3.174334	-0.067066	0.255226
N	-1.706546	-2.853040	0.103692
N	-1.480992	-3.640289	1.170961
C	-0.009612	-1.935403	1.154286
C	-0.864371	-1.823646	0.055510
C	-0.484075	-3.098914	1.825143
C	1.188484	-1.201265	1.496916
C	1.851290	-0.348226	0.457827
C	0.027686	-3.723294	3.072055
C	-2.736940	-3.185435	-0.850723
C	-1.061810	0.411665	-0.715044
C	-2.363224	0.782220	-0.036138
C	2.227883	-0.794497	-0.805548
C	2.135783	0.973636	0.796280
C	-2.593431	2.218131	0.259509
C	2.816250	0.058202	-1.726585
C	2.709943	1.847753	-0.107918
C	3.035490	1.378121	-1.370486
C	-3.820623	2.597642	0.806968
C	-1.627852	3.194986	0.010091
C	-4.076610	3.925740	1.097859
C	-1.886248	4.524365	0.305246
C	-3.109455	4.891693	0.847695
H	-0.508761	-4.650328	3.268983
H	1.090792	-3.955343	3.002180
H	-0.103699	-3.066987	3.932864
H	-2.309652	-3.384016	-1.832360
H	-3.233704	-4.083848	-0.498520
H	-3.468059	-2.385417	-0.933564
H	-0.228458	0.785592	-0.118340
H	-1.000136	0.900865	-1.689058
H	1.868332	1.335554	1.780905
H	3.108932	-0.307758	-2.701315
H	2.900119	2.875388	0.169852
H	-4.578326	1.850766	1.004229
H	-0.663911	2.939297	-0.410536
H	-5.031109	4.209796	1.521241
H	-1.130004	5.273468	0.111502
H	-3.309598	5.930540	1.076793

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	1.728765
Cl2	C22	1.726171
O3	C9	1.332844
O3	C15	1.415251
O4	C11	1.218861
O5	C16	1.209991
N6	C9	1.330876
N6	N7	1.345250
N6	C14	1.443297
N7	C10	1.309536
C8	C9	1.396571
C8	C11	1.446301
C8	C10	1.424402
C10	C13	1.485442
C11	C12	1.498897
C12	C18	1.393846
C12	C17	1.391796
C13	H29	1.090378
C13	H30	1.090410
C13	H28	1.089012
C14	H32	1.085342
C14	H31	1.088862
C14	H33	1.086934
C15	H35	1.091707
C15	C16	1.513903
C15	H34	1.091033
C16	C19	1.483996
C17	C20	1.386211
C18	C21	1.382503
C18	H36	1.082590
C19	C23	1.396331
C19	C24	1.395993
C20	C22	1.384579
C20	H37	1.081521
C21	H38	1.081368
C21	C22	1.385862
C23	C25	1.383471
C23	H39	1.082058
C24	C26	1.386050
C24	H40	1.082352
C25	C27	1.389617
C25	H41	1.082131
C26	C27	1.387594
C26	H42	1.081941
C27	H43	1.082472

Solvation input


CPCM Dielectric	-0.03559735Eh
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	-2027.45177527	Eh
Nuclear Repulsion	2780.03106466	Eh
Electronic Energy	-4807.48283993	Eh
One Electron Energy	-8306.70306550	Eh
Two Electron Energy	3499.22022557	Eh
Potential Energy	-4048.94528324	Eh
Kinetic Energy	2021.49350797	Eh
Virial Ratio	2.00294746
Dispersion correction	-0.025498507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.43168	22.83645	-0.59523
y	3.78217	-0.87139	2.91077
z	12.30540	-13.91482	-1.60942
μ [Debye]			8.58855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45177527	Eh
Final Single Point Energy	-2027.47727378
CPCM Dielectric	-0.03559735	Eh
Nuclear Repulsion	2780.03106466	Eh
Dispersion correction	-0.025498507	Eh

Report data

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