benzofenap_CONF13_water

Title:	benzofenap_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377304
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_CONF13_water
Cl	-0.719051	0.081898	-1.246993
Cl	-3.820506	4.407267	-0.311441
O	3.236362	-1.215895	1.004077
O	0.757489	0.387774	2.312072
O	1.866616	-2.221573	-1.067061
N	3.918449	0.329208	-0.516158
N	3.582183	1.498936	-1.095234
C	1.977901	0.875715	0.361593
C	3.002462	-0.077965	0.358576
C	2.416039	1.833000	-0.601019
C	0.822850	0.943403	1.225149
C	-0.336972	1.787695	0.796599
C	1.768580	3.099620	-1.035385
C	2.167972	-2.102503	1.279562
C	5.125943	-0.371379	-0.887254
C	-1.108576	1.490432	-0.318034
C	-2.204568	2.260331	-0.716806
C	-0.690214	2.881001	1.576492
C	1.418908	-2.505502	0.025027
C	0.145243	-3.232835	0.190083
C	-2.493695	3.365289	0.083963
C	-1.758064	3.678474	1.217414
C	-2.992295	1.888889	-1.933006
C	-0.614389	-3.537275	-0.941021
C	-0.341363	-3.607290	1.444057
C	-2.321959	-4.556382	0.433554
C	-1.828650	-4.185821	-0.817596
C	-1.555110	-4.260821	1.559387
C	-3.630936	-5.268117	0.568512
H	0.868096	2.915476	-1.622311
H	1.484182	3.724451	-0.189520
H	2.457258	3.668248	-1.658321
H	2.628290	-2.994375	1.711310
H	1.499914	-1.684814	2.030615
H	5.847283	-0.378621	-0.072236
H	4.899253	-1.396029	-1.174764
H	5.563145	0.141551	-1.737656
H	-0.112003	3.125374	2.457679
H	-2.018738	4.538821	1.817619
H	-3.793426	2.592886	-2.134486
H	-2.352518	1.855180	-2.815258
H	-3.441206	0.901405	-1.821064
H	-0.261179	-3.259161	-1.925092
H	0.214159	-3.394416	2.347769
H	-2.408700	-4.403762	-1.705797
H	-1.917566	-4.537462	2.541696
H	-3.474369	-6.340962	0.698821
H	-4.186219	-4.918190	1.438496
H	-4.254562	-5.133018	-0.313746

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	1.731665
Cl2	C21	1.732769
O3	C9	1.329009
O3	C14	1.415423
O4	C11	1.222455
O5	C19	1.213966
N6	N7	1.347838
N6	C9	1.330407
N6	C15	1.444499
N7	C10	1.309862
C8	C11	1.443764
C8	C10	1.426528
C8	C9	1.399729
C10	C13	1.487348
C11	C12	1.497221
C12	C18	1.388644
C12	C16	1.387856
C13	H30	1.090533
C13	H32	1.088882
C13	H31	1.089396
C14	H33	1.092582
C14	H34	1.088506
C14	C19	1.515705
C15	H37	1.085093
C15	H36	1.088098
C15	H35	1.088411
C16	C17	1.397484
C17	C23	1.495869
C17	C21	1.394904
C18	C22	1.380291
C18	H38	1.081913
C19	C20	1.475967
C20	C24	1.396109
C20	C25	1.396228
C21	C22	1.387065
C22	H39	1.080923
C23	H42	1.090494
C23	H41	1.090330
C23	H40	1.085365
C24	H43	1.081897
C24	C27	1.382127
C25	C28	1.383324
C25	H44	1.081950
C26	C29	1.496062
C26	C27	1.395007
C26	C28	1.393884
C27	H45	1.082985
C28	H46	1.082975
C29	H48	1.089798
C29	H47	1.092012
C29	H49	1.088825

Solvation input


CPCM Dielectric	-0.03950147Eh
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	-2106.08566144	Eh
Nuclear Repulsion	3151.18668943	Eh
Electronic Energy	-5257.27235086	Eh
One Electron Energy	-9155.07583925	Eh
Two Electron Energy	3897.80348838	Eh
Potential Energy	-4205.80508038	Eh
Kinetic Energy	2099.71941894	Eh
Virial Ratio	2.00303195
Dispersion correction	-0.029556589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.68141	-4.69956	-1.01815
y	-20.31919	18.99648	-1.32271
z	0.02787	0.58127	0.60914
μ [Debye]			4.51643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08566144	Eh
Final Single Point Energy	-2106.11521803
CPCM Dielectric	-0.03950147	Eh
Nuclear Repulsion	3151.18668943	Eh
Dispersion correction	-0.029556589	Eh

Report data

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