benzofenap_CONF163_water

Title:	benzofenap_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377297
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_CONF163_water
Cl	-0.283966	0.927528	-2.331958
Cl	-3.936649	0.850661	1.642492
O	1.530550	-0.580611	-0.065737
O	1.630632	3.754248	-0.403738
O	0.053608	-0.742433	3.039634
N	3.591715	-0.253701	-1.103613
N	4.353799	0.732213	-1.615419
C	2.465817	1.599116	-0.754561
C	2.456000	0.217662	-0.592049
C	3.703035	1.852325	-1.405449
C	1.444984	2.546930	-0.383006
C	0.115352	2.040505	0.089889
C	4.268621	3.153659	-1.841082
C	1.662779	-0.842615	1.336194
C	3.983627	-1.636797	-1.255396
C	-0.753757	1.307288	-0.707670
C	-2.014947	0.887638	-0.278936
C	-0.298205	2.392744	1.367888
C	0.315398	-1.183325	1.937249
C	-0.625415	-2.063857	1.216653
C	-2.377879	1.272484	1.011894
C	-1.539130	2.006505	1.835000
C	-2.889850	0.072310	-1.176488
C	-0.238185	-2.890551	0.162026
C	-1.957368	-2.095586	1.638225
C	-2.496121	-3.737060	-0.049907
C	-1.163766	-3.718442	-0.453565
C	-2.877549	-2.906704	1.005835
C	-3.494050	-4.635919	-0.709783
H	3.586987	3.681945	-2.507796
H	4.462241	3.808274	-0.991249
H	5.207568	2.998330	-2.369415
H	2.349215	-1.681133	1.500620
H	2.061759	0.030918	1.855691
H	3.557063	-2.062123	-2.162456
H	5.066485	-1.682744	-1.315022
H	3.660176	-2.222798	-0.399559
H	0.357255	2.967383	2.009015
H	-1.853907	2.282085	2.831731
H	-3.807315	-0.237325	-0.686279
H	-3.165313	0.632476	-2.071194
H	-2.370249	-0.828747	-1.505084
H	0.787335	-2.923350	-0.179227
H	-2.281445	-1.472150	2.460106
H	-0.842176	-4.360105	-1.264473
H	-3.908945	-2.900033	1.336699
H	-3.716501	-5.496857	-0.076087
H	-4.437431	-4.119533	-0.887281
H	-3.126527	-5.014977	-1.662006

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	1.732984
Cl2	C21	1.733595
O3	C9	1.330677
O3	C14	1.432320
O4	C11	1.221684
O5	C19	1.215801
N6	C9	1.331814
N6	C15	1.445541
N6	N7	1.347124
N7	C10	1.312338
C8	C9	1.391015
C8	C11	1.441702
C8	C10	1.420732
C10	C13	1.484296
C11	C12	1.499339
C12	C18	1.388662
C12	C16	1.388905
C13	H31	1.090058
C13	H32	1.088524
C13	H30	1.090054
C14	H34	1.091843
C14	H33	1.096058
C14	C19	1.514195
C15	H37	1.086497
C15	H36	1.085471
C15	H35	1.088860
C16	C17	1.396610
C17	C21	1.395015
C17	C23	1.495264
C18	C22	1.381039
C18	H38	1.082073
C19	C20	1.476389
C20	C24	1.394851
C20	C25	1.397436
C21	C22	1.385565
C22	H39	1.080973
C23	H42	1.090809
C23	H41	1.090947
C23	H40	1.085321
C24	H43	1.081305
C24	C27	1.386022
C25	H44	1.081289
C25	C28	1.380059
C26	C28	1.396270
C26	C27	1.392285
C26	C29	1.496411
C27	H45	1.082924
C28	H46	1.083187
C29	H49	1.088801
C29	H48	1.090013
C29	H47	1.091911

Solvation input


CPCM Dielectric	-0.04632653Eh
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	-2106.08304281	Eh
Nuclear Repulsion	3272.44506067	Eh
Electronic Energy	-5378.52810347	Eh
One Electron Energy	-9395.94083050	Eh
Two Electron Energy	4017.41272703	Eh
Potential Energy	-4205.81184942	Eh
Kinetic Energy	2099.72880662	Eh
Virial Ratio	2.00302622
Dispersion correction	-0.034686893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.73302	-7.83233	-0.09931
y	-20.30295	16.60144	-3.70151
z	-4.62393	4.12632	-0.49761
μ [Debye]			9.49647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08304281	Eh
Final Single Point Energy	-2106.1177297
CPCM Dielectric	-0.04632653	Eh
Nuclear Repulsion	3272.44506067	Eh
Dispersion correction	-0.034686893	Eh

Report data

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