benzofenap_CONF32_octanol

Title:	benzofenap_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377339
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_CONF32_octanol
Cl	-0.924625	1.595516	-3.008370
Cl	-3.757598	4.001696	0.922399
O	3.336376	-1.489130	-0.046872
O	0.305857	-0.760099	-1.256872
O	1.503044	-1.431805	1.887391
N	4.146564	0.598874	0.085239
N	3.835819	1.906196	-0.023773
C	2.004667	0.645359	-0.415009
C	3.100040	-0.191842	-0.148030
C	2.560048	1.957755	-0.303083
C	0.644470	0.295811	-0.750850
C	-0.420178	1.286044	-0.386791
C	1.908706	3.279072	-0.519135
C	2.323322	-2.470960	-0.071523
C	5.480678	0.181823	0.443113
C	-1.244916	1.881617	-1.329773
C	-2.290640	2.744890	-0.991967
C	-0.645754	1.550295	0.957311
C	1.301315	-2.263073	1.028236
C	0.079785	-3.094120	1.006475
C	-2.483138	2.962329	0.373171
C	-1.680707	2.379185	1.342131
C	-3.126434	3.380458	-2.057599
C	-0.088306	-4.149957	0.108802
C	-0.944491	-2.812493	1.909763
C	-2.282709	-4.614146	1.011543
C	-1.250157	-4.899968	0.118767
C	-2.108903	-3.558731	1.905564
C	-3.548847	-5.411791	0.989285
H	1.381404	3.321067	-1.472544
H	1.189251	3.517114	0.264631
H	2.667371	4.060991	-0.522659
H	1.855749	-2.525438	-1.053283
H	2.840605	-3.418111	0.101162
H	5.479679	-0.375417	1.378911
H	5.924790	-0.432587	-0.338607
H	6.082986	1.076083	0.569384
H	-0.011174	1.099103	1.709535
H	-1.859376	2.573750	2.390633
H	-3.602069	2.626165	-2.685254
H	-3.912208	4.006563	-1.646051
H	-2.516202	4.006663	-2.709918
H	0.684075	-4.404724	-0.605587
H	-0.837912	-1.997693	2.614080
H	-1.359848	-5.718538	-0.582499
H	-2.897224	-3.317196	2.608116
H	-4.134693	-5.184862	0.095918
H	-3.344341	-6.482956	0.971296
H	-4.174223	-5.200701	1.855590

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	1.732665
Cl2	C21	1.733835
O3	C14	1.410984
O3	C9	1.322514
O4	C11	1.218878
O5	C19	1.212373
N6	C15	1.442867
N6	N7	1.348161
N6	C9	1.332238
N7	C10	1.307006
C8	C10	1.429461
C8	C11	1.443991
C8	C9	1.404288
C10	C13	1.488893
C11	C12	1.498858
C12	C18	1.388281
C12	C16	1.387125
C13	H32	1.089487
C13	H30	1.090321
C13	H31	1.090215
C14	H33	1.088781
C14	H34	1.092930
C14	C19	1.515647
C15	H37	1.085551
C15	H35	1.089144
C15	H36	1.088954
C16	C17	1.397459
C17	C21	1.395685
C17	C23	1.496018
C18	C22	1.380678
C18	H38	1.082639
C19	C20	1.477582
C20	C24	1.396017
C20	C25	1.394412
C21	C22	1.386664
C22	H39	1.081265
C23	H42	1.090888
C23	H41	1.085735
C23	H40	1.090476
C24	H43	1.082511
C24	C27	1.382937
C25	C28	1.383020
C25	H44	1.082276
C26	C28	1.394053
C26	C29	1.496609
C26	C27	1.394599
C27	H45	1.083450
C28	H46	1.083221
C29	H47	1.092162
C29	H48	1.090661
C29	H49	1.089100

Solvation input


CPCM Dielectric	-0.03256839Eh
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	-2106.09448059	Eh
Nuclear Repulsion	3101.23875033	Eh
Electronic Energy	-5207.33323092	Eh
One Electron Energy	-9055.22841882	Eh
Two Electron Energy	3847.89518790	Eh
Potential Energy	-4205.80849386	Eh
Kinetic Energy	2099.71401326	Eh
Virial Ratio	2.00303873
Dispersion correction	-0.028377737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.08160	-6.22350	-0.14190
y	-20.67805	18.92021	-1.75784
z	5.94741	-5.80963	0.13778
μ [Debye]			4.49627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09448059	Eh
Final Single Point Energy	-2106.12285833
CPCM Dielectric	-0.03256839	Eh
Nuclear Repulsion	3101.23875033	Eh
Dispersion correction	-0.028377737	Eh

Report data

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