benzofenap_CONF87_octanol

Title:	benzofenap_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377318
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_CONF87_octanol
Cl	0.111606	2.710224	-3.009708
Cl	-3.845338	4.860131	0.002242
O	2.547195	-1.624363	-0.823006
O	-0.181025	-0.369177	-1.736842
O	2.028092	-2.284756	1.717437
N	3.510405	0.127493	0.263701
N	3.291053	1.389564	0.679987
C	1.438825	0.581429	-0.318991
C	2.443281	-0.398803	-0.326588
C	2.057021	1.679748	0.355964
C	0.164712	0.528985	-0.987091
C	-0.805006	1.646825	-0.736019
C	1.522412	3.027172	0.692782
C	1.538696	-2.587902	-0.580931
C	4.779621	-0.518427	0.499208
C	-0.950757	2.692945	-1.636784
C	-1.875268	3.722531	-1.455255
C	-1.616370	1.602017	0.386097
C	1.378082	-2.890065	0.892927
C	0.404079	-3.935056	1.274647
C	-2.667453	3.628411	-0.308238
C	-2.555441	2.593736	0.603907
C	-2.037089	4.867751	-2.403654
C	-0.354079	-4.628684	0.330901
C	0.236745	-4.242860	2.626104
C	-1.430352	-5.906301	2.079125
C	-1.256989	-5.598648	0.731270
C	-0.665644	-5.212719	3.018303
C	-2.430841	-6.931681	2.511559
H	2.280488	3.587616	1.238956
H	1.264864	3.601822	-0.197132
H	0.630954	2.971258	1.316653
H	0.582989	-2.282833	-1.011391
H	1.864551	-3.485491	-1.110527
H	5.389337	0.155878	1.092698
H	4.643961	-1.447761	1.048704
H	5.295516	-0.726869	-0.436816
H	-1.512299	0.794041	1.098929
H	-3.191135	2.561252	1.478035
H	-1.331757	4.825817	-3.228009
H	-3.040756	4.881273	-2.830694
H	-1.888796	5.820355	-1.893809
H	-0.255231	-4.423408	-0.727285
H	0.816453	-3.721090	3.376365
H	-1.835914	-6.125473	-0.017483
H	-0.779145	-5.438887	4.071743
H	-3.399349	-6.465334	2.706984
H	-2.586914	-7.690884	1.745692
H	-2.123499	-7.431083	3.430024

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	1.736040
Cl2	C21	1.732324
O3	C9	1.326358
O3	C14	1.415655
O4	C11	1.219982
O5	C19	1.211911
N6	C9	1.328225
N6	N7	1.346934
N6	C15	1.443463
N7	C10	1.308447
C8	C9	1.403511
C8	C10	1.429698
C8	C11	1.439608
C10	C13	1.488222
C11	C12	1.500985
C12	C18	1.385447
C12	C16	1.388160
C13	H30	1.089533
C13	H32	1.089513
C13	H31	1.090184
C14	C19	1.513062
C14	H33	1.091668
C14	H34	1.091934
C15	H37	1.088915
C15	H36	1.088123
C15	H35	1.085666
C16	C17	1.395608
C17	C21	1.397163
C17	C23	1.495719
C18	C22	1.383041
C18	H38	1.082490
C19	C20	1.478647
C20	C25	1.396130
C20	C24	1.395199
C21	C22	1.383874
C22	H39	1.081324
C23	H42	1.090590
C23	H41	1.090822
C23	H40	1.085731
C24	C27	1.384331
C24	H43	1.082436
C25	H44	1.082218
C25	C28	1.381576
C26	C28	1.395668
C26	C29	1.496456
C26	C27	1.393348
C27	H45	1.083203
C28	H46	1.083407
C29	H49	1.089697
C29	H47	1.092556
C29	H48	1.089633

Solvation input


CPCM Dielectric	-0.03270416Eh
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	-2106.09681272	Eh
Nuclear Repulsion	3005.55153031	Eh
Electronic Energy	-5111.64834303	Eh
One Electron Energy	-8863.21213102	Eh
Two Electron Energy	3751.56378799	Eh
Potential Energy	-4205.80869197	Eh
Kinetic Energy	2099.71187925	Eh
Virial Ratio	2.00304086
Dispersion correction	-0.026659202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81918	-6.57962	-0.76044
y	-29.22096	27.25934	-1.96162
z	14.81223	-14.07948	0.73275
μ [Debye]			5.66264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09681272	Eh
Final Single Point Energy	-2106.12347192
CPCM Dielectric	-0.03270416	Eh
Nuclear Repulsion	3005.55153031	Eh
Dispersion correction	-0.026659202	Eh

Report data

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