benzofenap_CONF256_water

Title:	benzofenap_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377277
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_CONF256_water
Cl	-0.616234	0.448718	-2.395478
Cl	-3.669098	1.186454	2.007177
O	1.960768	0.499821	1.418356
O	1.305238	3.091862	-1.994198
O	1.427315	-1.438347	-0.520143
N	3.953144	0.188622	0.249226
N	4.578709	0.617900	-0.868208
C	2.519897	1.520181	-0.750224
C	2.718188	0.674390	0.342217
C	3.743821	1.429714	-1.470267
C	1.339360	2.265931	-1.094864
C	0.086059	1.983951	-0.315283
C	4.116627	2.100933	-2.740704
C	1.142137	-0.633764	1.682753
C	4.567037	-0.786438	1.117794
C	-0.900350	1.154619	-0.836220
C	-2.087653	0.871791	-0.157049
C	-0.117360	2.577542	0.920587
C	0.713098	-1.415707	0.461565
C	-0.548648	-2.182172	0.520735
C	-2.232558	1.485972	1.087371
C	-1.278720	2.331215	1.628409
C	-3.160921	-0.017863	-0.697906
C	-1.360116	-2.219828	1.654757
C	-0.947794	-2.897506	-0.612056
C	-2.929670	-3.677510	0.531096
C	-2.530589	-2.960577	1.656581
C	-2.119630	-3.627578	-0.604982
C	-4.183270	-4.494050	0.537465
H	5.107300	1.782469	-3.060018
H	3.410917	1.864362	-3.537406
H	4.127889	3.185460	-2.631585
H	1.669721	-1.328346	2.347188
H	0.292123	-0.236265	2.233605
H	4.327082	-0.568218	2.155515
H	4.230300	-1.793817	0.874571
H	5.643984	-0.732129	0.992595
H	0.637725	3.230412	1.338167
H	-1.437202	2.791191	2.593865
H	-3.412339	-0.801109	0.016918
H	-4.072515	0.551352	-0.887124
H	-2.873857	-0.497760	-1.627595
H	-1.097321	-1.678919	2.553467
H	-0.342116	-2.879634	-1.507907
H	-3.146184	-2.976113	2.547239
H	-2.414990	-4.168208	-1.495979
H	-4.708912	-4.423452	-0.414587
H	-3.953345	-5.549441	0.698746
H	-4.862620	-4.182478	1.329249

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	1.735023
Cl2	C21	1.731878
O3	C9	1.327492
O3	C14	1.423052
O4	C11	1.221527
O5	C19	1.214236
N6	C9	1.330314
N6	C15	1.442920
N6	N7	1.350655
N7	C10	1.310937
C8	C9	1.395747
C8	C10	1.422897
C8	C11	1.438258
C10	C13	1.484429
C11	C12	1.502672
C12	C18	1.386039
C12	C16	1.390025
C13	H32	1.090061
C13	H30	1.088491
C13	H31	1.090287
C14	H33	1.096477
C14	H34	1.088103
C14	C19	1.512220
C15	H35	1.087227
C15	H36	1.089661
C15	H37	1.085559
C16	C17	1.396765
C17	C21	1.395277
C17	C23	1.495298
C18	H38	1.082019
C18	C22	1.382189
C19	C20	1.477489
C20	C25	1.397940
C20	C24	1.394957
C21	C22	1.384545
C22	H39	1.081110
C23	H42	1.084909
C23	H41	1.091244
C23	H40	1.089798
C24	H43	1.081353
C24	C27	1.385178
C25	H44	1.081533
C25	C28	1.380672
C26	C29	1.496092
C26	C28	1.396185
C26	C27	1.392830
C27	H45	1.082807
C28	H46	1.083233
C29	H49	1.088814
C29	H48	1.092121
C29	H47	1.089810

Solvation input


CPCM Dielectric	-0.04951071Eh
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	-2106.07954651	Eh
Nuclear Repulsion	3280.10632931	Eh
Electronic Energy	-5386.18587581	Eh
One Electron Energy	-9412.01445293	Eh
Two Electron Energy	4025.82857711	Eh
Potential Energy	-4205.79991788	Eh
Kinetic Energy	2099.72037137	Eh
Virial Ratio	2.00302858
Dispersion correction	-0.035321388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23445	-4.87445	-1.64000
y	-19.68859	16.80059	-2.88800
z	4.78014	-1.10948	3.67065
μ [Debye]			12.58224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.07954651	Eh
Final Single Point Energy	-2106.11486789
CPCM Dielectric	-0.04951071	Eh
Nuclear Repulsion	3280.10632931	Eh
Dispersion correction	-0.035321388	Eh

Report data

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