pyrazoxyfen_CONF29_octanol

Title:	pyrazoxyfen_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376711
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_CONF29_octanol
Cl	0.961985	0.198869	1.910956
Cl	5.855630	1.198490	-0.010700
O	-2.844314	-1.773977	-0.597525
O	-0.434539	0.164598	-1.711421
O	-2.352706	0.020358	1.307172
N	-1.608950	-3.429276	0.273596
N	-0.352991	-3.852992	0.516550
C	-0.302487	-1.802146	-0.424440
C	-1.637821	-2.227268	-0.298097
C	0.441988	-2.894318	0.121828
C	0.204823	-0.574295	-0.979928
C	1.622249	-0.180588	-0.687948
C	1.913977	-3.083534	0.239424
C	-2.745907	-4.241364	0.635509
C	-3.129313	-0.419919	-0.878328
C	-2.686111	0.494947	0.244732
C	2.053472	0.215977	0.571078
C	2.525411	-0.115075	-1.743642
C	-2.692426	1.957243	0.005722
C	3.351610	0.648127	0.790909
C	3.832743	0.294576	-1.549738
C	4.230903	0.674682	-0.277916
C	-3.156003	2.512743	-1.186748
C	-2.211050	2.800086	1.009089
C	-3.139312	3.886386	-1.370911
C	-2.188577	4.170377	0.819710
C	-2.653089	4.716118	-0.370742
H	2.355147	-2.440190	1.000875
H	2.121079	-4.114783	0.523278
H	2.430291	-2.883431	-0.698995
H	-3.297583	-4.567353	-0.245274
H	-2.372775	-5.116219	1.158765
H	-3.417233	-3.696289	1.297082
H	-2.714889	-0.128142	-1.840029
H	-4.218478	-0.368120	-0.956558
H	2.205978	-0.406174	-2.736183
H	3.666608	0.960615	1.777024
H	4.523780	0.323495	-2.380862
H	-3.537305	1.888544	-1.984193
H	-1.847370	2.382865	1.938618
H	-3.502960	4.308091	-2.298570
H	-1.806151	4.815114	1.600059
H	-2.633887	5.788177	-0.518640

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	1.728268
Cl2	C22	1.727865
O3	C9	1.323161
O3	C15	1.411931
O4	C11	1.220585
O5	C16	1.210443
N6	C9	1.331349
N6	N7	1.347589
N6	C14	1.443308
N7	C10	1.306466
C8	C9	1.407057
C8	C10	1.430207
C8	C11	1.439982
C10	C13	1.488752
C11	C12	1.499785
C12	C18	1.390857
C12	C17	1.388655
C13	H29	1.089467
C13	H28	1.090106
C13	H30	1.089611
C14	H32	1.085539
C14	H33	1.088790
C14	H31	1.089217
C15	C16	1.514817
C15	H34	1.087083
C15	H35	1.093199
C16	C19	1.481714
C17	C20	1.385728
C18	C21	1.383665
C18	H36	1.082550
C19	C24	1.396013
C19	C23	1.394801
C20	H37	1.081340
C20	C22	1.384286
C21	C22	1.385837
C21	H38	1.081266
C23	H39	1.082097
C23	C25	1.386034
C24	H40	1.081832
C24	C26	1.383498
C25	C27	1.387518
C25	H41	1.081955
C26	H42	1.082072
C26	C27	1.389525
C27	H43	1.082383

Solvation input


CPCM Dielectric	-0.03221340Eh
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	-2027.45082366	Eh
Nuclear Repulsion	2790.25360955	Eh
Electronic Energy	-4817.70443320	Eh
One Electron Energy	-8329.42846254	Eh
Two Electron Energy	3511.72402934	Eh
Potential Energy	-4048.95628824	Eh
Kinetic Energy	2021.50546458	Eh
Virial Ratio	2.00294106
Dispersion correction	-0.025834161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.63680	20.52985	-1.10695
y	-5.01953	5.55909	0.53956
z	-6.47023	5.23843	-1.23180
μ [Debye]			4.42725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45082366	Eh
Final Single Point Energy	-2027.47665782
CPCM Dielectric	-0.0322134	Eh
Nuclear Repulsion	2790.25360955	Eh
Dispersion correction	-0.025834161	Eh

Report data

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