benzofenap_CONF276_water

Title:	benzofenap_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377272
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_CONF276_water
Cl	0.778423	2.821833	-1.935457
Cl	-4.388370	1.261416	-1.948961
O	1.397315	-0.488297	-1.315686
O	0.789526	2.388917	2.054576
O	2.043407	-2.399586	0.468722
N	3.516287	0.141721	-0.747145
N	4.218951	0.948505	0.072079
C	2.012088	1.181012	0.471785
C	2.204845	0.239899	-0.543859
C	3.338878	1.563937	0.822090
C	0.809457	1.798011	0.984895
C	-0.460620	1.721992	0.197468
C	3.776719	2.554025	1.838837
C	0.354234	-1.242729	-0.725225
C	4.184573	-0.729219	-1.686552
C	-0.579531	2.105485	-1.133917
C	-1.772038	1.990764	-1.855936
C	-1.595433	1.256018	0.855381
C	0.852577	-2.225203	0.311007
C	-0.159268	-2.939282	1.116124
C	-2.861889	1.469268	-1.158210
C	-2.789746	1.113774	0.180514
C	-1.839858	2.424994	-3.285915
C	-1.531775	-2.771804	0.913996
C	0.268831	-3.808809	2.120255
C	-2.019145	-4.314217	2.711700
C	-2.443089	-3.452304	1.700659
C	-0.648600	-4.482386	2.905208
C	-3.015750	-5.019830	3.575886
H	3.512367	2.239241	2.847916
H	4.857441	2.678154	1.796002
H	3.317921	3.529169	1.672902
H	-0.407241	-0.596120	-0.292397
H	-0.119961	-1.789860	-1.542765
H	3.955736	-1.772989	-1.482165
H	3.899905	-0.493544	-2.709802
H	5.253262	-0.576482	-1.578315
H	-1.531887	0.960556	1.894146
H	-3.659374	0.725040	0.691466
H	-1.076212	1.926395	-3.882509
H	-2.802851	2.206378	-3.736576
H	-1.670666	3.498824	-3.374351
H	-1.911597	-2.114652	0.142397
H	1.326033	-3.957051	2.296173
H	-3.502850	-3.310965	1.527672
H	-0.296780	-5.149106	3.682620
H	-3.478843	-4.323267	4.277577
H	-3.819737	-5.454272	2.981569
H	-2.551627	-5.814338	4.157845

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	1.731953
Cl2	C21	1.731656
O3	C14	1.416273
O3	C9	1.333451
O4	C11	1.222205
O5	C19	1.213820
N6	C9	1.330731
N6	N7	1.347503
N6	C15	1.444863
N7	C10	1.309886
C8	C11	1.445784
C8	C9	1.397992
C8	C10	1.424681
C10	C13	1.485178
C11	C12	1.496301
C12	C18	1.392042
C12	C16	1.390609
C13	H30	1.089592
C13	H31	1.088670
C13	H32	1.090383
C14	C19	1.512408
C14	H34	1.092055
C14	H33	1.088709
C15	H35	1.087932
C15	H37	1.084961
C15	H36	1.087943
C16	C17	1.398766
C17	C21	1.395190
C17	C23	1.495993
C18	H38	1.081836
C18	C22	1.379153
C19	C20	1.477143
C20	C25	1.395573
C20	C24	1.397383
C21	C22	1.386998
C22	H39	1.080944
C23	H42	1.090668
C23	H40	1.089808
C23	H41	1.085469
C24	H43	1.082349
C24	C27	1.382900
C25	H44	1.081942
C25	C28	1.382583
C26	C29	1.495971
C26	C28	1.394317
C26	C27	1.394570
C27	H45	1.083049
C28	H46	1.082895
C29	H49	1.088728
C29	H47	1.091799
C29	H48	1.090114

Solvation input


CPCM Dielectric	-0.04425883Eh
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	-2106.08363588	Eh
Nuclear Repulsion	3148.88961242	Eh
Electronic Energy	-5254.97324830	Eh
One Electron Energy	-9148.67592087	Eh
Two Electron Energy	3893.70267257	Eh
Potential Energy	-4205.79453894	Eh
Kinetic Energy	2099.71090306	Eh
Virial Ratio	2.00303505
Dispersion correction	-0.029468206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.27547	-7.09796	-2.82249
y	-21.81117	19.46219	-2.34898
z	13.81215	-14.88688	-1.07473
μ [Debye]			9.72522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08363588	Eh
Final Single Point Energy	-2106.11310409
CPCM Dielectric	-0.04425883	Eh
Nuclear Repulsion	3148.88961242	Eh
Dispersion correction	-0.029468206	Eh

Report data

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