benzofenap_CONF298_water

Title:	benzofenap_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377265
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_CONF298_water
Cl	0.692135	2.970789	-1.743589
Cl	-4.425174	1.263702	-1.545992
O	1.389766	-0.401137	-1.487764
O	1.010565	2.223442	2.131871
O	2.002511	-2.336925	0.296137
N	3.537874	0.136781	-0.960841
N	4.297236	0.862537	-0.118265
C	2.117068	1.113344	0.399829
C	2.239313	0.247155	-0.690619
C	3.468091	1.440970	0.714069
C	0.954852	1.693305	1.031819
C	-0.371561	1.640633	0.341750
C	3.980023	2.339601	1.780212
C	0.344242	-1.192525	-0.950714
C	4.140513	-0.693487	-1.977498
C	-0.599257	2.140086	-0.938489
C	-1.839616	2.041259	-1.572539
C	-1.431749	1.075149	1.040123
C	0.815375	-2.161226	0.112448
C	-0.214588	-2.869700	0.898813
C	-2.856035	1.426907	-0.836825
C	-2.675376	0.955224	0.451898
C	-2.109150	2.561474	-2.949505
C	0.189898	-3.713179	1.936519
C	-1.580350	-2.721851	0.649531
C	-2.111453	-4.232672	2.461749
C	-0.744719	-4.378651	2.705549
C	-2.510775	-3.396724	1.421124
C	-3.118905	-4.973480	3.283194
H	5.061171	2.435241	1.696878
H	3.546326	3.337274	1.710420
H	3.751707	1.955462	2.774495
H	-0.465252	-0.570811	-0.575000
H	-0.057568	-1.763323	-1.791172
H	3.798045	-0.409923	-2.970385
H	5.215251	-0.552761	-1.927176
H	3.914563	-1.744416	-1.806079
H	-1.274004	0.690599	2.039071
H	-3.492006	0.493956	0.989508
H	-1.209537	2.908910	-3.446839
H	-2.551063	1.786845	-3.575624
H	-2.813162	3.394326	-2.918154
H	1.242475	-3.841652	2.152152
H	-1.941310	-2.085034	-0.147473
H	-0.411680	-5.019306	3.513011
H	-3.565751	-3.267206	1.213410
H	-3.289969	-5.971116	2.872923
H	-2.779971	-5.102456	4.310526
H	-4.079678	-4.460830	3.299563

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	1.733767
Cl2	C21	1.729668
O3	C14	1.416982
O3	C9	1.333211
O4	C11	1.222401
O5	C19	1.214044
N6	C9	1.330963
N6	N7	1.346583
N6	C15	1.444337
N7	C10	1.309521
C8	C11	1.444476
C8	C9	1.397964
C8	C10	1.425254
C10	C13	1.485353
C11	C12	1.496109
C12	C18	1.389783
C12	C16	1.392950
C13	H32	1.090087
C13	H30	1.088564
C13	H31	1.090099
C14	C19	1.513493
C14	H34	1.092534
C14	H33	1.087644
C15	H37	1.088526
C15	H36	1.085080
C15	H35	1.087896
C16	C17	1.396523
C17	C23	1.496432
C17	C21	1.397072
C18	H38	1.081970
C18	C22	1.380941
C19	C20	1.476865
C20	C24	1.397104
C20	C25	1.396176
C21	C22	1.384171
C22	H39	1.081054
C23	H40	1.085061
C23	H42	1.090990
C23	H41	1.089662
C24	H43	1.082091
C24	C27	1.381220
C25	H44	1.082148
C25	C28	1.384377
C26	C27	1.395962
C26	C28	1.393258
C26	C29	1.496171
C27	H45	1.083212
C28	H46	1.083002
C29	H48	1.089460
C29	H49	1.089111
C29	H47	1.092183

Solvation input


CPCM Dielectric	-0.04497149Eh
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	-2106.08307011	Eh
Nuclear Repulsion	3167.91687505	Eh
Electronic Energy	-5273.99994515	Eh
One Electron Energy	-9186.77397124	Eh
Two Electron Energy	3912.77402609	Eh
Potential Energy	-4205.79395142	Eh
Kinetic Energy	2099.71088131	Eh
Virial Ratio	2.00303479
Dispersion correction	-0.030201588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.82591	-6.82177	-2.99586
y	-22.29493	19.89234	-2.40259
z	11.28067	-12.53655	-1.25588
μ [Debye]			10.26989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08307011	Eh
Final Single Point Energy	-2106.11327169
CPCM Dielectric	-0.04497149	Eh
Nuclear Repulsion	3167.91687505	Eh
Dispersion correction	-0.030201588	Eh

Report data

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