benzofenap_CONF233_octanol

Title:	benzofenap_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377362
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_CONF233_octanol
Cl	0.525639	2.780947	-1.879807
Cl	-4.341714	0.474521	-1.426317
O	1.740048	-0.456821	-1.482465
O	1.001765	2.303605	2.017395
O	2.017115	-1.994420	0.760133
N	3.785775	0.297178	-0.888901
N	4.442837	1.149897	-0.081998
C	2.229862	1.231595	0.348123
C	2.470420	0.308313	-0.676144
C	3.534382	1.704509	0.678867
C	1.006683	1.703109	0.955042
C	-0.312283	1.440172	0.298580
C	3.930120	2.714446	1.694792
C	0.668018	-1.270741	-1.051576
C	4.499076	-0.504504	-1.853521
C	-0.637762	1.849280	-0.992732
C	-1.876265	1.571918	-1.577251
C	-1.274844	0.787438	1.058385
C	0.910528	-1.968652	0.269581
C	-0.271790	-2.561750	0.929857
C	-2.786486	0.872573	-0.779570
C	-2.512236	0.492182	0.522053
C	-2.247358	1.984999	-2.966391
C	-0.229765	-2.805093	2.302394
C	-1.452799	-2.824184	0.235086
C	-2.542858	-3.509808	2.280815
C	-1.354443	-3.260231	2.966772
C	-2.566218	-3.301509	0.902488
C	-3.760168	-4.001206	2.999852
H	4.994273	2.928273	1.604102
H	3.384556	3.650079	1.570173
H	3.741041	2.363353	2.709386
H	-0.264227	-0.709553	-1.027447
H	0.552843	-2.032918	-1.827859
H	4.251575	-0.211245	-2.872875
H	5.560949	-0.346539	-1.692004
H	4.275845	-1.561674	-1.719888
H	-1.045707	0.481552	2.070728
H	-3.251409	-0.033816	1.110180
H	-2.610465	1.132877	-3.540942
H	-3.045336	2.729381	-2.951564
H	-1.410845	2.411496	-3.510695
H	0.675325	-2.604178	2.861363
H	-1.522506	-2.658857	-0.832699
H	-1.312675	-3.412502	4.038551
H	-3.474727	-3.497793	0.346037
H	-3.794962	-5.092928	3.004830
H	-3.772957	-3.671907	4.038443
H	-4.674983	-3.652282	2.521240

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	1.734476
Cl2	C21	1.730740
O3	C14	1.413287
O3	C9	1.330048
O4	C11	1.220333
O5	C19	1.210719
N6	C9	1.332497
N6	N7	1.345345
N6	C15	1.442908
N7	C10	1.308358
C8	C11	1.444591
C8	C9	1.399800
C8	C10	1.426468
C10	C13	1.486164
C11	C12	1.496579
C12	C16	1.393123
C12	C18	1.389204
C13	H32	1.090146
C13	H30	1.089205
C13	H31	1.090220
C14	H33	1.088391
C14	C19	1.513719
C14	H34	1.093981
C15	H37	1.088714
C15	H36	1.085640
C15	H35	1.089192
C16	C17	1.397312
C17	C23	1.496013
C17	C21	1.397813
C18	H38	1.082085
C18	C22	1.380568
C19	C20	1.478379
C20	C24	1.394575
C20	C25	1.395120
C21	C22	1.383522
C22	H39	1.081177
C23	H42	1.085320
C23	H41	1.091372
C23	H40	1.089985
C24	H43	1.082590
C24	C27	1.383275
C25	H44	1.082754
C25	C28	1.383100
C26	C28	1.394173
C26	C29	1.496773
C26	C27	1.394688
C27	H45	1.083347
C28	H46	1.083307
C29	H49	1.089818
C29	H48	1.089620
C29	H47	1.092288

Solvation input


CPCM Dielectric	-0.03744622Eh
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	-2106.08973498	Eh
Nuclear Repulsion	3219.35378923	Eh
Electronic Energy	-5325.44352420	Eh
One Electron Energy	-9289.62603198	Eh
Two Electron Energy	3964.18250777	Eh
Potential Energy	-4205.80301178	Eh
Kinetic Energy	2099.71327681	Eh
Virial Ratio	2.00303682
Dispersion correction	-0.032267161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.72376	-5.36257	-2.63882
y	-17.56807	15.08455	-2.48352
z	10.04198	-11.54209	-1.50010
μ [Debye]			9.96875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08973498	Eh
Final Single Point Energy	-2106.12200214
CPCM Dielectric	-0.03744622	Eh
Nuclear Repulsion	3219.35378923	Eh
Dispersion correction	-0.032267161	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License