benzofenap_CONF177_water

Title:	benzofenap_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377293
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_CONF177_water
Cl	-0.657717	0.216543	-2.321570
Cl	-3.747572	1.421355	1.953333
O	2.166154	0.357578	1.479653
O	1.266135	2.885606	-2.137204
O	1.658865	-1.707023	-0.247282
N	4.059902	0.267075	0.233028
N	4.637078	0.711747	-0.900243
C	2.499529	1.423908	-0.792644
C	2.787241	0.643144	0.336953
C	3.722934	1.406715	-1.527139
C	1.306862	2.128240	-1.179202
C	0.052929	1.929941	-0.384789
C	4.029936	2.036731	-2.836721
C	0.973616	-0.398184	1.605332
C	4.782128	-0.576222	1.157244
C	-0.943601	1.082294	-0.847740
C	-2.150756	0.882778	-0.174349
C	-0.159886	2.641381	0.786246
C	0.781849	-1.465020	0.556358
C	-0.504583	-2.190652	0.557762
C	-2.305551	1.603725	1.010331
C	-1.340055	2.478407	1.487505
C	-3.195793	-0.033954	-0.723814
C	-0.780026	-3.070359	-0.491326
C	-1.457898	-2.024621	1.562937
C	-2.924318	-3.615254	0.482789
C	-1.972838	-3.765398	-0.527890
C	-2.647234	-2.733043	1.524371
C	-4.200244	-4.395675	0.444831
H	3.970003	3.123796	-2.787162
H	5.037898	1.768770	-3.149066
H	3.337186	1.708809	-3.611873
H	1.038057	-0.883803	2.582569
H	0.107839	0.261467	1.645719
H	4.849212	-0.115317	2.140651
H	4.302948	-1.549597	1.248636
H	5.785722	-0.714777	0.768560
H	0.601476	3.313749	1.158923
H	-1.504367	3.023846	2.406216
H	-3.674257	0.414800	-1.597057
H	-2.765004	-0.982014	-1.041960
H	-3.973440	-0.250623	0.001959
H	-0.062495	-3.206432	-1.289436
H	-1.290930	-1.346966	2.390205
H	-2.172860	-4.435540	-1.355057
H	-3.374475	-2.590452	2.313874
H	-4.620151	-4.422029	-0.560775
H	-4.026344	-5.431158	0.744669
H	-4.948195	-3.979740	1.117997

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	1.733040
Cl2	C21	1.732610
O3	C9	1.331563
O3	C14	1.417434
O4	C11	1.221896
O5	C19	1.213903
N6	C9	1.331125
N6	C15	1.444623
N6	N7	1.347282
N7	C10	1.308296
C8	C9	1.402983
C8	C10	1.427059
C8	C11	1.438042
C10	C13	1.485320
C11	C12	1.497586
C12	C18	1.386636
C12	C16	1.387768
C13	H30	1.089843
C13	H31	1.088738
C13	H32	1.090090
C14	H33	1.093147
C14	H34	1.089193
C14	C19	1.508397
C15	H36	1.088772
C15	H37	1.085115
C15	H35	1.088128
C16	C17	1.396598
C17	C21	1.395418
C17	C23	1.494795
C18	H38	1.081961
C18	C22	1.382434
C19	C20	1.476974
C20	C25	1.395261
C20	C24	1.396545
C21	C22	1.387424
C22	H39	1.080987
C23	H41	1.088859
C23	H40	1.092182
C23	H42	1.085554
C24	C27	1.381020
C24	H43	1.081825
C25	H44	1.082343
C25	C28	1.384872
C26	C29	1.496157
C26	C27	1.396184
C26	C28	1.392826
C27	H45	1.083192
C28	H46	1.082833
C29	H47	1.090073
C29	H49	1.088846
C29	H48	1.091957

Solvation input


CPCM Dielectric	-0.04648507Eh
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	-2106.08200272	Eh
Nuclear Repulsion	3270.02225819	Eh
Electronic Energy	-5376.10426092	Eh
One Electron Energy	-9391.33863685	Eh
Two Electron Energy	4015.23437593	Eh
Potential Energy	-4205.79546047	Eh
Kinetic Energy	2099.71345775	Eh
Virial Ratio	2.00303305
Dispersion correction	-0.035023862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.86693	-4.99816	-2.13124
y	-17.74546	15.67167	-2.07379
z	3.76222	-0.39058	3.37164
μ [Debye]			11.42699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08200272	Eh
Final Single Point Energy	-2106.11702659
CPCM Dielectric	-0.04648507	Eh
Nuclear Repulsion	3270.02225819	Eh
Dispersion correction	-0.035023862	Eh

Report data

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