benzofenap_CONF19_water

Title:	benzofenap_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377292
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_CONF19_water
Cl	-0.806559	0.110615	-1.164719
Cl	-3.709351	4.600628	-0.361295
O	3.158189	-1.218119	1.041202
O	0.728864	0.453272	2.328530
O	1.797388	-2.206629	-1.047084
N	3.875626	0.285108	-0.507196
N	3.564363	1.452281	-1.105266
C	1.951771	0.891913	0.367434
C	2.952306	-0.086517	0.375114
C	2.407242	1.821246	-0.614679
C	0.805242	0.999169	1.237357
C	-0.328365	1.875858	0.804930
C	1.788951	3.094289	-1.072318
C	2.074319	-2.089417	1.304448
C	5.063432	-0.451297	-0.872933
C	-1.126090	1.570707	-0.288399
C	-2.190332	2.374058	-0.705684
C	-0.625095	3.009234	1.549833
C	1.358698	-2.519271	0.040593
C	0.128957	-3.322128	0.192994
C	-2.423436	3.517383	0.058830
C	-1.663592	3.837549	1.174217
C	-3.004168	1.998013	-1.902771
C	-0.593997	-3.680197	-0.945898
C	-0.343599	-3.729191	1.442539
C	-2.232462	-4.829870	0.409855
C	-1.757007	-4.419773	-0.835302
C	-1.505597	-4.471977	1.544900
C	-3.478640	-5.648775	0.532316
H	0.874722	2.921399	-1.640984
H	1.535572	3.748732	-0.239047
H	2.484447	3.626263	-1.719611
H	2.512761	-2.969253	1.780393
H	1.378808	-1.647556	2.016999
H	5.783465	-0.473460	-0.057119
H	4.809359	-1.471184	-1.154694
H	5.515689	0.044308	-1.725726
H	-0.025407	3.259824	2.414831
H	-1.881607	4.727839	1.747292
H	-3.505069	1.041557	-1.749539
H	-3.767186	2.736133	-2.128739
H	-2.372774	1.895232	-2.785595
H	-0.252056	-3.374807	-1.925924
H	0.185188	-3.474761	2.351769
H	-2.308029	-4.682396	-1.729848
H	-1.856875	-4.775631	2.523361
H	-4.055747	-5.644478	-0.390848
H	-3.235517	-6.687345	0.765334
H	-4.116901	-5.283378	1.336929

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	1.732601
Cl2	C21	1.733061
O3	C9	1.329129
O3	C14	1.415356
O4	C11	1.222496
O5	C19	1.213769
N6	N7	1.347911
N6	C9	1.330074
N6	C15	1.444624
N7	C10	1.309863
C8	C11	1.443190
C8	C10	1.426765
C8	C9	1.399448
C10	C13	1.487399
C11	C12	1.496877
C12	C16	1.387390
C12	C18	1.388334
C13	H30	1.090452
C13	H32	1.088898
C13	H31	1.089421
C14	H33	1.092184
C14	H34	1.089360
C14	C19	1.514667
C15	H37	1.085088
C15	H36	1.088169
C15	H35	1.088343
C16	C17	1.397180
C17	C23	1.495579
C17	C21	1.394995
C18	C22	1.380460
C18	H38	1.081962
C19	C20	1.476505
C20	C24	1.395690
C20	C25	1.396557
C21	C22	1.387068
C22	H39	1.081000
C23	H40	1.090500
C23	H42	1.090230
C23	H41	1.085394
C24	H43	1.081960
C24	C27	1.382677
C25	C28	1.382913
C25	H44	1.082150
C26	C29	1.496182
C26	C27	1.394508
C26	C28	1.394542
C27	H45	1.082963
C28	H46	1.083046
C29	H49	1.090089
C29	H48	1.091803
C29	H47	1.088716

Solvation input


CPCM Dielectric	-0.03967115Eh
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	-2106.08618049	Eh
Nuclear Repulsion	3134.81348475	Eh
Electronic Energy	-5240.89966523	Eh
One Electron Energy	-9122.31056181	Eh
Two Electron Energy	3881.41089657	Eh
Potential Energy	-4205.80230158	Eh
Kinetic Energy	2099.71612109	Eh
Virial Ratio	2.00303377
Dispersion correction	-0.029202513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03824	-4.99623	-0.95800
y	-21.97091	20.53467	-1.43624
z	-0.23462	0.81403	0.57942
μ [Debye]			4.62878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08618049	Eh
Final Single Point Energy	-2106.115383
CPCM Dielectric	-0.03967115	Eh
Nuclear Repulsion	3134.81348475	Eh
Dispersion correction	-0.029202513	Eh

Report data

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