benzofenap_CONF158_water

Title:	benzofenap_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377298
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_CONF158_water
Cl	-1.395933	-0.228920	-1.944582
Cl	-3.560683	2.618878	2.097226
O	2.108181	0.382731	1.579276
O	0.973785	1.540057	-2.643384
O	2.115958	-1.999995	0.293331
N	4.074156	0.595917	0.476527
N	4.634455	0.939088	-0.699893
C	2.387761	1.104863	-0.838953
C	2.744602	0.669916	0.445066
C	3.644445	1.228694	-1.504447
C	1.107910	1.411127	-1.436513
C	-0.067419	1.651260	-0.546583
C	3.918132	1.651436	-2.901944
C	0.948587	-0.428610	1.625218
C	4.883454	0.134835	1.580898
C	-1.283887	0.990050	-0.720946
C	-2.391929	1.239987	0.090973
C	0.041025	2.613004	0.448534
C	1.044479	-1.663480	0.755234
C	-0.198918	-2.411123	0.492463
C	-2.226761	2.227804	1.066499
C	-1.041647	2.915910	1.252466
C	-3.696580	0.519259	-0.039734
C	-1.388923	-2.137904	1.166325
C	-0.194529	-3.402254	-0.490906
C	-2.549795	-3.812076	-0.136006
C	-2.544188	-2.836159	0.858287
C	-1.353359	-4.085964	-0.801192
C	-3.808996	-4.531305	-0.506390
H	3.524968	0.934456	-3.622685
H	3.467715	2.617843	-3.128513
H	4.992320	1.732578	-3.059670
H	0.855776	-0.748010	2.666668
H	0.057387	0.152007	1.396504
H	5.918494	0.131292	1.255703
H	4.789393	0.793081	2.442211
H	4.602617	-0.876835	1.868580
H	0.975993	3.139279	0.590528
H	-0.959184	3.675255	2.017360
H	-3.998172	0.085513	0.913962
H	-4.487274	1.205972	-0.346975
H	-3.655995	-0.284005	-0.768013
H	-1.433349	-1.386481	1.944260
H	0.716021	-3.630320	-1.028972
H	-3.457913	-2.614249	1.395402
H	-1.334302	-4.843864	-1.574959
H	-3.615244	-5.574414	-0.755452
H	-4.542272	-4.500432	0.298155
H	-4.268197	-4.071974	-1.384891

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	1.730817
Cl2	C21	1.730516
O3	C14	1.415995
O3	C9	1.331893
O4	C11	1.221127
O5	C19	1.214357
N6	C9	1.331983
N6	C15	1.444713
N6	N7	1.347466
N7	C10	1.308166
C8	C10	1.427400
C8	C11	1.445301
C8	C9	1.401863
C10	C13	1.485467
C11	C12	1.493666
C12	C18	1.388153
C12	C16	1.395491
C13	H30	1.090003
C13	H32	1.088734
C13	H31	1.090024
C14	H34	1.087963
C14	H33	1.093274
C14	C19	1.513596
C15	H36	1.088116
C15	H37	1.088626
C15	H35	1.084930
C16	C17	1.396223
C17	C21	1.398111
C17	C23	1.496211
C18	H38	1.082263
C18	C22	1.382113
C19	C20	1.474468
C20	C24	1.394579
C20	C25	1.396200
C21	C22	1.382957
C22	H39	1.080957
C23	H42	1.085021
C23	H41	1.091407
C23	H40	1.090243
C24	H43	1.082494
C24	C27	1.384588
C25	C28	1.380805
C25	H44	1.081957
C26	C27	1.393221
C26	C28	1.396047
C26	C29	1.496684
C27	H45	1.082880
C28	H46	1.083278
C29	H49	1.092527
C29	H47	1.089793
C29	H48	1.089008

Solvation input


CPCM Dielectric	-0.04719685Eh
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	-2106.08274873	Eh
Nuclear Repulsion	3234.41146664	Eh
Electronic Energy	-5340.49421537	Eh
One Electron Energy	-9320.03592040	Eh
Two Electron Energy	3979.54170503	Eh
Potential Energy	-4205.78925223	Eh
Kinetic Energy	2099.70650350	Eh
Virial Ratio	2.00303673
Dispersion correction	-0.033069931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.92081	-7.15515	-2.23434
y	-16.66878	15.84474	-0.82404
z	1.22983	1.87501	3.10485
μ [Debye]			9.94600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08274873	Eh
Final Single Point Energy	-2106.11581866
CPCM Dielectric	-0.04719685	Eh
Nuclear Repulsion	3234.41146664	Eh
Dispersion correction	-0.033069931	Eh

Report data

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