benzofenap_CONF374_octanol

Title:	benzofenap_CONF374_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377334
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_CONF374_octanol
Cl	-0.455324	1.771729	-2.493632
Cl	-4.179795	2.788905	1.292360
O	0.417450	-0.425464	-0.115150
O	2.214422	3.561986	-0.335449
O	1.138757	-1.755922	2.969159
N	2.506007	-0.896047	-1.015875
N	3.632796	-0.280846	-1.422203
C	2.172753	1.244555	-0.647390
C	1.613648	-0.028247	-0.541517
C	3.457824	1.000228	-1.203123
C	1.574086	2.525237	-0.350346
C	0.116518	2.575007	0.002983
C	4.514771	1.981228	-1.556124
C	0.178653	-0.398265	1.293877
C	2.400455	-2.334039	-1.098806
C	-0.900380	2.225582	-0.879579
C	-2.251303	2.267766	-0.528938
C	-0.223671	3.029879	1.268936
C	0.483878	-1.736338	1.948608
C	-0.048223	-2.975198	1.341897
C	-2.530870	2.702773	0.769165
C	-1.547153	3.088592	1.662107
C	-3.358695	1.894260	-1.462814
C	0.508176	-4.201065	1.714307
C	-1.101955	-2.968744	0.428904
C	-1.025779	-5.381935	0.266384
C	0.031002	-5.381268	1.178794
C	-1.585397	-4.158093	-0.092019
C	-1.527342	-6.665416	-0.317990
H	4.880237	2.510217	-0.675813
H	5.357488	1.471756	-2.021339
H	4.145090	2.733832	-2.253341
H	0.774392	0.373325	1.784073
H	-0.876924	-0.151557	1.432281
H	1.367463	-2.628436	-1.260772
H	2.995165	-2.670583	-1.943656
H	2.772020	-2.806918	-0.190537
H	0.552881	3.320122	1.964826
H	-1.806741	3.431724	2.654050
H	-4.051069	1.199582	-0.987791
H	-3.934065	2.773890	-1.757431
H	-2.994489	1.421985	-2.369862
H	1.328822	-4.233220	2.419496
H	-1.577843	-2.045544	0.126001
H	0.483635	-6.320387	1.474330
H	-2.413995	-4.132201	-0.789304
H	-1.604892	-7.445149	0.440481
H	-2.506036	-6.542590	-0.780203
H	-0.844952	-7.035824	-1.086511

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	1.734712
Cl2	C21	1.732081
O3	C14	1.429378
O3	C9	1.330586
O4	C11	1.218647
O5	C19	1.212755
N6	N7	1.346562
N6	C15	1.444244
N6	C9	1.332065
N7	C10	1.311397
C8	C11	1.444570
C8	C9	1.394214
C8	C10	1.421247
C10	C13	1.484624
C11	C12	1.500608
C12	C18	1.387542
C12	C16	1.391077
C13	H30	1.090111
C13	H31	1.089109
C13	H32	1.090499
C14	C19	1.520616
C14	H33	1.091122
C14	H34	1.092824
C15	H35	1.086267
C15	H36	1.086606
C15	H37	1.089324
C16	C17	1.396324
C17	C21	1.397305
C17	C23	1.495977
C18	C22	1.381896
C18	H38	1.082376
C19	C20	1.478514
C20	C25	1.394256
C20	C24	1.396789
C21	C22	1.383438
C22	H39	1.081238
C23	H40	1.089773
C23	H42	1.085553
C23	H41	1.091604
C24	H43	1.082490
C24	C27	1.381068
C25	H44	1.081905
C25	C28	1.385506
C26	C27	1.396166
C26	C29	1.496791
C26	C28	1.392629
C27	H45	1.083588
C28	H46	1.083260
C29	H49	1.092466
C29	H48	1.089297
C29	H47	1.090539

Solvation input


CPCM Dielectric	-0.03629576Eh
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	-2106.09189552	Eh
Nuclear Repulsion	3134.32901311	Eh
Electronic Energy	-5240.42090863	Eh
One Electron Energy	-9118.57152845	Eh
Two Electron Energy	3878.15061983	Eh
Potential Energy	-4205.80103185	Eh
Kinetic Energy	2099.70913633	Eh
Virial Ratio	2.00303983
Dispersion correction	-0.030017501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.40005	-10.49712	-2.09707
y	-31.22239	28.43334	-2.78905
z	-1.87780	1.56897	-0.30883
μ [Debye]			8.90423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09189552	Eh
Final Single Point Energy	-2106.12191302
CPCM Dielectric	-0.03629576	Eh
Nuclear Repulsion	3134.32901311	Eh
Dispersion correction	-0.030017501	Eh

Report data

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