benzofenap_CONF93_octanol

Title:	benzofenap_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377312
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_CONF93_octanol
Cl	0.432904	2.771759	-2.759891
Cl	-3.679702	5.387381	-0.400225
O	2.192792	-1.615366	-0.869409
O	-0.591565	-0.353990	-1.431474
O	2.184795	-2.616697	1.623729
N	3.259987	0.055311	0.261845
N	3.089359	1.296256	0.754776
C	1.170024	0.577770	-0.181733
C	2.148958	-0.423530	-0.287259
C	1.847030	1.627750	0.510864
C	-0.126585	0.585244	-0.806239
C	-0.969205	1.823796	-0.690679
C	1.351354	2.952698	0.973145
C	1.230280	-2.603556	-0.547976
C	4.551595	-0.586264	0.321230
C	-0.828955	2.886022	-1.573470
C	-1.642603	4.018944	-1.529958
C	-1.965641	1.873575	0.270356
C	1.376494	-3.111941	0.868852
C	0.485440	-4.216308	1.288539
C	-2.621572	4.022199	-0.533936
C	-2.793419	2.977564	0.356989
C	-1.509658	5.172865	-2.472308
C	-0.462795	-4.775708	0.429109
C	0.589066	-4.716201	2.586407
C	-1.184778	-6.302914	2.159021
C	-1.282647	-5.801983	0.860955
C	-0.235157	-5.742653	3.011770
C	-2.076475	-7.416458	2.612288
H	2.110797	3.422128	1.597460
H	1.144821	3.629552	0.144036
H	0.438064	2.864853	1.560403
H	0.214645	-2.238804	-0.708887
H	1.401792	-3.415718	-1.255850
H	5.000034	-0.654158	-0.668915
H	5.192419	0.017800	0.955559
H	4.470470	-1.582834	0.746615
H	-2.091040	1.052436	0.964388
H	-3.567596	3.020526	1.110629
H	-1.313445	6.098407	-1.929647
H	-0.704666	5.036335	-3.187684
H	-2.430444	5.320117	-3.038208
H	-0.578418	-4.416428	-0.585420
H	1.315558	-4.300074	3.272270
H	-2.013017	-6.220300	0.178694
H	-0.141047	-6.114566	4.024767
H	-1.949402	-7.628944	3.672858
H	-3.126772	-7.177124	2.439740
H	-1.865725	-8.335292	2.061492

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	1.735782
Cl2	C21	1.732409
O3	C9	1.327137
O3	C14	1.416428
O4	C11	1.220363
O5	C19	1.211799
N6	C9	1.328604
N6	N7	1.346120
N6	C15	1.443397
N7	C10	1.308726
C8	C9	1.404297
C8	C10	1.428456
C8	C11	1.439187
C10	C13	1.488249
C11	C12	1.502456
C12	C18	1.385262
C12	C16	1.388277
C13	H30	1.089444
C13	H32	1.089352
C13	H31	1.090050
C14	H33	1.091078
C14	H34	1.090921
C14	C19	1.512361
C15	H37	1.086593
C15	H35	1.089080
C15	H36	1.085321
C16	C17	1.395503
C17	C21	1.396585
C17	C23	1.495738
C18	C22	1.382575
C18	H38	1.082439
C19	C20	1.479777
C20	C25	1.394666
C20	C24	1.396674
C21	C22	1.383669
C22	H39	1.081281
C23	H40	1.090692
C23	H42	1.090767
C23	H41	1.085548
C24	H43	1.082460
C24	C27	1.382711
C25	H44	1.082294
C25	C28	1.383431
C26	C28	1.393863
C26	C29	1.496848
C26	C27	1.394807
C27	H45	1.083471
C28	H46	1.083208
C29	H49	1.091809
C29	H47	1.089085
C29	H48	1.090953

Solvation input


CPCM Dielectric	-0.03199334Eh
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	-2106.09642765	Eh
Nuclear Repulsion	2986.59499109	Eh
Electronic Energy	-5092.69141874	Eh
One Electron Energy	-8825.26470297	Eh
Two Electron Energy	3732.57328423	Eh
Potential Energy	-4205.81469044	Eh
Kinetic Energy	2099.71826279	Eh
Virial Ratio	2.00303763
Dispersion correction	-0.026487424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84418	-6.65470	-0.81052
y	-31.54730	29.75357	-1.79373
z	15.09852	-14.54396	0.55455
μ [Debye]			5.19793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09642765	Eh
Final Single Point Energy	-2106.12291507
CPCM Dielectric	-0.03199334	Eh
Nuclear Repulsion	2986.59499109	Eh
Dispersion correction	-0.026487424	Eh

Report data

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