benzofenap_CONF86_water

Title:	benzofenap_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377257
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_CONF86_water
Cl	-0.955620	0.030827	-2.947628
Cl	-3.883865	1.022271	1.471350
O	3.034606	-1.153642	-0.120796
O	1.315389	1.954479	-2.515607
O	1.484567	-0.951114	1.996529
N	4.394713	0.591608	0.382558
N	4.572249	1.910401	0.192909
C	2.600704	1.262944	-0.694788
C	3.235296	0.162272	-0.129364
C	3.514725	2.325368	-0.461945
C	1.332433	1.440715	-1.414354
C	0.050546	1.150625	-0.704991
C	3.336867	3.758207	-0.817323
C	1.730784	-1.669081	-0.241229
C	5.413742	-0.219815	1.004945
C	-1.086907	0.642596	-1.333718
C	-2.327139	0.544474	-0.700430
C	-0.059444	1.565075	0.618193
C	0.946441	-1.474275	1.041567
C	-0.450489	-1.935862	1.072267
C	-2.383516	1.025383	0.609943
C	-1.273163	1.517123	1.274150
C	-3.518414	-0.019733	-1.408182
C	-1.045286	-2.565818	-0.019284
C	-1.218268	-1.701235	2.216068
C	-3.152336	-2.686773	1.157514
C	-2.378154	-2.939494	0.029046
C	-2.545999	-2.071328	2.254488
C	-4.604946	-3.040165	1.199370
H	3.281525	3.904617	-1.896024
H	2.419129	4.162074	-0.385818
H	4.171590	4.347311	-0.440927
H	1.206658	-1.255110	-1.107262
H	1.845608	-2.737924	-0.433292
H	4.974940	-0.878663	1.751000
H	5.952873	-0.817737	0.271231
H	6.115232	0.444345	1.499664
H	0.807236	1.961090	1.130578
H	-1.353115	1.865975	2.294003
H	-3.915315	0.698605	-2.128425
H	-3.263446	-0.923613	-1.957217
H	-4.319548	-0.272580	-0.719826
H	-0.486024	-2.768476	-0.923524
H	-0.778855	-1.210398	3.074221
H	-2.827017	-3.417969	-0.832336
H	-3.131345	-1.866528	3.142247
H	-4.808724	-3.780062	1.975347
H	-5.209309	-2.161823	1.432121
H	-4.949427	-3.446701	0.249972

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	1.730954
Cl2	C21	1.730052
O3	C9	1.331157
O3	C14	1.407172
O4	C11	1.215320
O5	C19	1.214590
N6	C15	1.443673
N6	C9	1.338148
N6	N7	1.344136
N7	C10	1.311255
C8	C10	1.420702
C8	C11	1.468976
C8	C9	1.390644
C10	C13	1.486928
C11	C12	1.493513
C12	C18	1.390929
C12	C16	1.395418
C13	H30	1.089997
C13	H31	1.091581
C13	H32	1.088797
C14	H33	1.093660
C14	H34	1.092016
C14	C19	1.516149
C15	H35	1.087762
C15	H37	1.085331
C15	H36	1.089270
C16	C17	1.396015
C17	C21	1.396971
C17	C23	1.496121
C18	H38	1.081897
C18	C22	1.380468
C19	C20	1.471536
C20	C24	1.393597
C20	C25	1.397432
C21	C22	1.384147
C22	H39	1.080828
C23	H42	1.086085
C23	H41	1.087864
C23	H40	1.091920
C24	C27	1.385102
C24	H43	1.082356
C25	H44	1.081865
C25	C28	1.378882
C26	C29	1.495565
C26	C27	1.391641
C26	C28	1.396341
C27	H45	1.082772
C28	H46	1.082908
C29	H48	1.091289
C29	H47	1.091381
C29	H49	1.088713

Solvation input


CPCM Dielectric	-0.04333877Eh
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	-2106.07951842	Eh
Nuclear Repulsion	3284.29831022	Eh
Electronic Energy	-5390.37782864	Eh
One Electron Energy	-9419.49305983	Eh
Two Electron Energy	4029.11523119	Eh
Potential Energy	-4205.80010747	Eh
Kinetic Energy	2099.72058905	Eh
Virial Ratio	2.00302846
Dispersion correction	-0.036449319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.76097	-4.95882	-2.19785
y	-9.14710	6.65443	-2.49267
z	7.36824	-6.61084	0.75740
μ [Debye]			8.66362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.07951842	Eh
Final Single Point Energy	-2106.11596774
CPCM Dielectric	-0.04333877	Eh
Nuclear Repulsion	3284.29831022	Eh
Dispersion correction	-0.036449319	Eh

Report data

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