benzofenap_CONF274_octanol

Title:	benzofenap_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377356
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_CONF274_octanol
Cl	0.800851	2.748588	-2.139205
Cl	-4.413494	1.414825	-1.702643
O	1.202279	-0.444543	-1.183999
O	1.037676	2.809863	1.852987
O	1.930435	-2.462713	0.454566
N	3.409432	0.014557	-0.780748
N	4.224169	0.820424	-0.076309
C	2.075305	1.298131	0.401458
C	2.125663	0.253227	-0.524086
C	3.448340	1.582706	0.653203
C	0.955289	2.077728	0.881862
C	-0.362155	1.979395	0.173695
C	4.033438	2.600309	1.564246
C	0.195064	-1.129610	-0.462897
C	3.948885	-0.942179	-1.717152
C	-0.537590	2.195687	-1.188264
C	-1.770093	2.039895	-1.831433
C	-1.478530	1.663251	0.941507
C	0.739499	-2.249595	0.397701
C	-0.237912	-3.049917	1.168960
C	-2.841134	1.665143	-1.019470
C	-2.712910	1.491721	0.350420
C	-1.897516	2.283751	-3.302405
C	-1.606848	-2.778239	1.156692
C	0.225085	-4.118318	1.939874
C	-2.023909	-4.616761	2.672162
C	-2.482592	-3.552853	1.898526
C	-0.654649	-4.887549	2.676045
C	-2.966116	-5.431698	3.501665
H	5.118154	2.604057	1.467347
H	3.669662	3.603258	1.339454
H	3.787615	2.394552	2.606387
H	-0.387501	-0.451892	0.163289
H	-0.485222	-1.534161	-1.214558
H	5.031229	-0.879481	-1.665663
H	3.641025	-1.953971	-1.466425
H	3.633249	-0.713600	-2.733896
H	-1.370864	1.511590	2.007807
H	-3.570207	1.220169	0.950848
H	-1.191661	1.671807	-3.864424
H	-2.892889	2.057965	-3.672330
H	-1.686796	3.326542	-3.544451
H	-2.013441	-1.961873	0.572881
H	1.281638	-4.352044	1.960830
H	-3.541418	-3.325239	1.874543
H	-0.274920	-5.714898	3.263726
H	-2.647259	-6.471882	3.566361
H	-3.010747	-5.045635	4.522845
H	-3.979729	-5.409208	3.102827

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	1.732459
Cl2	C21	1.732542
O3	C14	1.415552
O3	C9	1.332294
O4	C11	1.218972
O5	C19	1.211190
N6	C9	1.330752
N6	N7	1.345159
N6	C15	1.443331
N7	C10	1.309646
C8	C11	1.446719
C8	C9	1.396779
C8	C10	1.424635
C10	C13	1.485885
C11	C12	1.498942
C12	C18	1.391321
C12	C16	1.390141
C13	H32	1.090331
C13	H30	1.089042
C13	H31	1.090308
C14	C19	1.513739
C14	H33	1.091234
C14	H34	1.091533
C15	H36	1.086906
C15	H35	1.085380
C15	H37	1.088872
C16	C17	1.398929
C17	C23	1.496483
C17	C21	1.395296
C18	H38	1.082400
C18	C22	1.379312
C19	C20	1.480097
C20	C25	1.396480
C20	C24	1.395688
C21	C22	1.386764
C22	H39	1.081301
C23	H41	1.085629
C23	H42	1.091056
C23	H40	1.090217
C24	H43	1.082870
C24	C27	1.384656
C25	H44	1.082299
C25	C28	1.381157
C26	C29	1.496647
C26	C28	1.395784
C26	C27	1.393127
C27	H45	1.083280
C28	H46	1.083545
C29	H47	1.089880
C29	H48	1.092632
C29	H49	1.089490

Solvation input


CPCM Dielectric	-0.03576433Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09414289	Eh
Nuclear Repulsion	3126.72122957	Eh
Electronic Energy	-5232.81537247	Eh
One Electron Energy	-9104.18090396	Eh
Two Electron Energy	3871.36553149	Eh
Potential Energy	-4205.80397847	Eh
Kinetic Energy	2099.70983558	Eh
Virial Ratio	2.00304057
Dispersion correction	-0.028822372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.16535	-6.89440	-2.72906
y	-23.75297	21.36034	-2.39263
z	13.71587	-14.32872	-0.61286
μ [Debye]			9.35576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09414289	Eh
Final Single Point Energy	-2106.12296526
CPCM Dielectric	-0.03576433	Eh
Nuclear Repulsion	3126.72122957	Eh
Dispersion correction	-0.028822372	Eh

Report data

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