benzofenap_CONF302_octanol

Title:	benzofenap_CONF302_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377341
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_CONF302_octanol
Cl	-1.433722	0.416422	-2.385568
Cl	-3.558596	3.239744	1.703175
O	1.617143	0.270917	1.272727
O	1.187747	1.996394	-2.784365
O	1.938051	-2.371274	1.605692
N	3.795364	0.359382	0.520780
N	4.538887	0.768742	-0.524579
C	2.362574	1.168812	-0.938621
C	2.495681	0.578522	0.322090
C	3.701713	1.230421	-1.419101
C	1.194514	1.710307	-1.601287
C	-0.010719	2.018088	-0.763024
C	4.199233	1.754611	-2.716853
C	0.528749	-0.573895	0.945414
C	4.447785	-0.113297	1.719219
C	-1.283552	1.545137	-1.076146
C	-2.416681	1.885148	-0.335944
C	0.138285	2.864809	0.325814
C	0.842325	-2.031982	1.219254
C	-0.237746	-3.012726	0.969770
C	-2.206250	2.756177	0.736918
C	-0.958286	3.245988	1.075920
C	-3.789265	1.368855	-0.633305
C	-1.506787	-2.635045	0.533177
C	0.026012	-4.371023	1.166217
C	-2.223398	-4.944248	0.491852
C	-2.483174	-3.590369	0.300063
C	-0.950435	-5.317221	0.929028
C	-3.274041	-5.981660	0.247124
H	3.830616	1.164691	-3.556260
H	3.883019	2.784775	-2.882940
H	5.287888	1.726234	-2.734527
H	-0.320208	-0.247790	1.549161
H	0.241130	-0.486151	-0.103868
H	3.843409	-0.867544	2.211419
H	5.399893	-0.553475	1.436037
H	4.628490	0.709762	2.410805
H	1.118077	3.246308	0.582969
H	-0.839150	3.918049	1.914398
H	-3.803655	0.686897	-1.477418
H	-4.199827	0.836633	0.225934
H	-4.470954	2.189220	-0.861596
H	-1.758328	-1.595506	0.366585
H	1.004131	-4.689105	1.502901
H	-3.462149	-3.275040	-0.039386
H	-0.723729	-6.365810	1.081845
H	-3.569643	-6.465283	1.180425
H	-4.168571	-5.553375	-0.202786
H	-2.906620	-6.767840	-0.414098

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	1.735262
Cl2	C21	1.730991
O3	C9	1.330474
O3	C14	1.416137
O4	C11	1.217196
O5	C19	1.210400
N6	C9	1.332920
N6	C15	1.444069
N6	N7	1.346543
N7	C10	1.309266
C8	C11	1.448001
C8	C10	1.424061
C8	C9	1.398411
C10	C13	1.485416
C11	C12	1.500000
C12	C18	1.387338
C12	C16	1.393496
C13	H31	1.090327
C13	H32	1.089168
C13	H30	1.090178
C14	C19	1.516356
C14	H34	1.091520
C14	H33	1.091596
C15	H37	1.090125
C15	H35	1.084629
C15	H36	1.086489
C16	C17	1.395524
C17	C21	1.397858
C17	C23	1.496318
C18	H38	1.082434
C18	C22	1.382181
C19	C20	1.480086
C20	C24	1.394174
C20	C25	1.397544
C21	C22	1.382842
C22	H39	1.081159
C23	H42	1.090787
C23	H40	1.085265
C23	H41	1.090923
C24	H43	1.082436
C24	C27	1.385755
C25	H44	1.082243
C25	C28	1.380217
C26	C28	1.396663
C26	C27	1.391853
C26	C29	1.496652
C27	H45	1.083074
C28	H46	1.083645
C29	H49	1.091005
C29	H48	1.089050
C29	H47	1.091935

Solvation input


CPCM Dielectric	-0.03513862Eh
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	-2106.09531972	Eh
Nuclear Repulsion	3103.19177102	Eh
Electronic Energy	-5209.28709074	Eh
One Electron Energy	-9056.71963406	Eh
Two Electron Energy	3847.43254332	Eh
Potential Energy	-4205.79509181	Eh
Kinetic Energy	2099.69977209	Eh
Virial Ratio	2.00304593
Dispersion correction	-0.028601784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.97473	-8.11352	-2.13879
y	-23.24073	22.04262	-1.19810
z	3.06678	-1.28465	1.78213
μ [Debye]			7.70374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09531972	Eh
Final Single Point Energy	-2106.12392151
CPCM Dielectric	-0.03513862	Eh
Nuclear Repulsion	3103.19177102	Eh
Dispersion correction	-0.028601784	Eh

Report data

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