benzofenap_CONF212_water

Title:	benzofenap_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377288
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_CONF212_water
Cl	0.561531	2.689976	-2.088370
Cl	-4.267074	0.285383	-1.765808
O	1.801540	-0.495324	-1.357012
O	0.809321	2.518724	1.855382
O	1.999974	-1.854958	0.997196
N	3.801298	0.323288	-0.687455
N	4.397732	1.242320	0.097005
C	2.159323	1.337563	0.361888
C	2.474980	0.337962	-0.567066
C	3.434932	1.846541	0.745567
C	0.894086	1.830383	0.847744
C	-0.374056	1.486052	0.135758
C	3.749920	2.937580	1.703429
C	0.722582	-1.302518	-0.921159
C	4.580579	-0.578824	-1.503581
C	-0.628823	1.805745	-1.192430
C	-1.823727	1.474617	-1.838471
C	-1.370371	0.852575	0.870490
C	0.911980	-1.889230	0.460450
C	-0.277258	-2.465152	1.117283
C	-2.764838	0.790239	-1.067063
C	-2.558841	0.490455	0.270964
C	-2.042330	1.844729	-3.271118
C	-1.433485	-2.786867	0.408314
C	-0.258407	-2.656688	2.500916
C	-2.539931	-3.454191	2.451768
C	-2.544050	-3.284913	1.069510
C	-1.377319	-3.131864	3.155528
C	-3.745943	-3.963371	3.176354
H	4.817112	3.151747	1.681250
H	3.215429	3.855551	1.458921
H	3.481216	2.668407	2.724704
H	-0.220328	-0.764266	-0.993924
H	0.666129	-2.126129	-1.638243
H	4.410267	-0.402675	-2.563900
H	5.628500	-0.403811	-1.283741
H	4.341015	-1.614176	-1.268692
H	-1.201035	0.606775	1.910461
H	-3.316821	-0.030251	0.839051
H	-1.272381	1.409073	-3.908381
H	-3.005025	1.506060	-3.640868
H	-1.999791	2.926075	-3.404098
H	-1.485284	-2.660331	-0.665550
H	0.626387	-2.408166	3.072169
H	-3.431639	-3.535425	0.502230
H	-1.353263	-3.252417	4.231765
H	-4.577715	-4.143033	2.497470
H	-3.526275	-4.897857	3.694898
H	-4.076718	-3.251059	3.933600

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	1.732488
Cl2	C21	1.732004
O3	C14	1.416220
O3	C9	1.331128
O4	C11	1.223247
O5	C19	1.213673
N6	C9	1.331851
N6	N7	1.347491
N6	C15	1.444696
N7	C10	1.308701
C8	C11	1.442135
C8	C9	1.400642
C8	C10	1.425990
C10	C13	1.485626
C11	C12	1.494547
C12	C16	1.389674
C12	C18	1.390600
C13	H32	1.089797
C13	H30	1.088696
C13	H31	1.090016
C14	H33	1.088159
C14	C19	1.512926
C14	H34	1.093495
C15	H35	1.088261
C15	H36	1.084941
C15	H37	1.088355
C16	C17	1.398145
C17	C23	1.495743
C17	C21	1.396114
C18	H38	1.081957
C18	C22	1.379501
C19	C20	1.475603
C20	C25	1.396954
C20	C24	1.393915
C21	C22	1.386586
C22	H39	1.080921
C23	H42	1.090322
C23	H41	1.085446
C23	H40	1.090285
C24	H43	1.082533
C24	C27	1.385130
C25	H44	1.082106
C25	C28	1.380679
C26	C27	1.392591
C26	C28	1.396725
C26	C29	1.496247
C27	H45	1.082764
C28	H46	1.083235
C29	H47	1.088580
C29	H48	1.091057
C29	H49	1.090973

Solvation input


CPCM Dielectric	-0.04549756Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08150378	Eh
Nuclear Repulsion	3213.86365764	Eh
Electronic Energy	-5319.94516143	Eh
One Electron Energy	-9278.69240448	Eh
Two Electron Energy	3958.74724306	Eh
Potential Energy	-4205.78969649	Eh
Kinetic Energy	2099.70819271	Eh
Virial Ratio	2.00303533
Dispersion correction	-0.032101143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.05406	-5.61675	-2.56269
y	-17.07540	14.25746	-2.81794
z	12.17675	-13.69336	-1.51662
μ [Debye]			10.42085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08150378	Eh
Final Single Point Energy	-2106.11360493
CPCM Dielectric	-0.04549756	Eh
Nuclear Repulsion	3213.86365764	Eh
Dispersion correction	-0.032101143	Eh

Report data

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