benzofenap_CONF363_octanol

Title:	benzofenap_CONF363_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377338
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF363_octanol
Cl	-0.375356	1.589501	-2.626269
Cl	-4.296070	2.697903	0.928651
O	0.474832	-0.419659	-0.066248
O	2.143106	3.611469	-0.477739
O	1.080145	-1.556220	3.106335
N	2.620521	-0.869290	-0.830161
N	3.746140	-0.241754	-1.220057
C	2.196955	1.277673	-0.627233
C	1.675978	-0.005458	-0.461963
C	3.517748	1.043780	-1.098188
C	1.541805	2.552187	-0.445551
C	0.068598	2.569697	-0.161834
C	4.560916	2.036240	-1.458877
C	0.167414	-0.302674	1.325597
C	2.566776	-2.312315	-0.811689
C	-0.891295	2.134593	-1.064923
C	-2.261797	2.147424	-0.791224
C	-0.355198	3.085401	1.056327
C	0.449503	-1.597066	2.071324
C	-0.071975	-2.869302	1.527602
C	-2.627246	2.641623	0.461929
C	-1.697988	3.114584	1.375734
C	-3.245135	1.662274	-1.808169
C	-1.100949	-2.914629	0.585953
C	0.468457	-4.070770	1.987850
C	-1.032422	-5.333212	0.574385
C	-1.575078	-4.130567	0.124856
C	0.000615	-5.280798	1.510305
C	-1.567658	-6.643937	0.089441
H	4.208491	2.727561	-2.224895
H	4.858347	2.634305	-0.597852
H	5.444488	1.527389	-1.840912
H	0.737799	0.501650	1.793034
H	-0.894382	-0.054586	1.398575
H	2.895962	-2.703926	0.150064
H	1.555652	-2.654830	-1.012850
H	3.223744	-2.686926	-1.591881
H	0.372071	3.445644	1.772176
H	-2.019447	3.503557	2.331825
H	-3.014172	0.643690	-2.121310
H	-4.262864	1.665362	-1.429826
H	-3.225342	2.287687	-2.701750
H	-1.560917	-2.009643	0.211626
H	1.271794	-4.062327	2.713258
H	-2.379657	-4.144407	-0.600566
H	0.444710	-6.201625	1.868820
H	-0.823318	-7.436026	0.165059
H	-2.430076	-6.951456	0.685878
H	-1.899454	-6.584632	-0.946952

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	C16	1.732374
Cl2	C21	1.733773
O3	C14	1.430183
O3	C9	1.330753
O4	C11	1.218473
O5	C19	1.212693
N6	N7	1.346417
N6	C15	1.444144
N6	C9	1.331892
N7	C10	1.311340
C8	C10	1.421618
C8	C11	1.444512
C8	C9	1.394689
C10	C13	1.484343
C11	C12	1.500380
C12	C18	1.389054
C12	C16	1.387905
C13	H31	1.089730
C13	H30	1.090372
C13	H32	1.088843
C14	C19	1.520241
C14	H33	1.091226
C14	H34	1.092833
C15	H36	1.086349
C15	H37	1.086573
C15	H35	1.089354
C16	C17	1.397624
C17	C21	1.395771
C17	C23	1.495494
C18	C22	1.380564
C18	H38	1.082190
C19	C20	1.478566
C20	C24	1.395545
C20	C25	1.395500
C21	C22	1.386453
C22	H39	1.081086
C23	H40	1.090374
C23	H42	1.090880
C23	H41	1.085783
C24	H43	1.081985
C24	C27	1.384165
C25	H44	1.082422
C25	C28	1.382423
C26	C28	1.394940
C26	C29	1.496545
C26	C27	1.393882
C27	H45	1.083409
C28	H46	1.083363
C29	H47	1.089571
C29	H49	1.089824
C29	H48	1.092735

Solvation input


CPCM Dielectric	-0.03622666Eh
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	-2106.09229326	Eh
Nuclear Repulsion	3134.18371182	Eh
Electronic Energy	-5240.27600508	Eh
One Electron Energy	-9118.25059498	Eh
Two Electron Energy	3877.97458990	Eh
Potential Energy	-4205.80393923	Eh
Kinetic Energy	2099.71164597	Eh
Virial Ratio	2.00303882
Dispersion correction	-0.029986138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.90610	-10.93841	-2.03231
y	-30.69984	27.85754	-2.84230
z	0.53575	-0.74765	-0.21191
μ [Debye]			8.89769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09229326	Eh
Final Single Point Energy	-2106.1222794
CPCM Dielectric	-0.03622666	Eh
Nuclear Repulsion	3134.18371182	Eh
Dispersion correction	-0.029986138	Eh

Report data

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