benzofenap_CONF15_octanol

Title:	benzofenap_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377384
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_CONF15_octanol
Cl	-0.773950	0.370708	1.129525
Cl	-3.782389	4.414688	-0.837042
O	3.227990	-1.402838	-0.684495
O	0.760594	-0.172402	-2.302205
O	1.891631	-1.937348	1.562796
N	3.887454	0.425931	0.495419
N	3.547601	1.692886	0.801000
C	1.972249	0.776850	-0.525270
C	2.989300	-0.157024	-0.294245
C	2.395314	1.917067	0.221604
C	0.830693	0.643972	-1.397813
C	-0.318094	1.588094	-1.213821
C	1.750767	3.250109	0.370271
C	2.168804	-2.339402	-0.751919
C	5.085347	-0.170712	1.034297
C	-1.134687	1.551497	-0.089422
C	-2.230280	2.400968	0.074932
C	-0.611055	2.485242	-2.229771
C	1.435760	-2.459972	0.569138
C	0.167760	-3.220046	0.593626
C	-2.456989	3.306902	-0.963725
C	-1.673777	3.359616	-2.103522
C	-3.126914	2.373924	1.271454
C	-0.349458	-3.851949	-0.535682
C	-0.555025	-3.287634	1.788341
C	-2.290224	-4.580870	0.709179
C	-1.560153	-4.523832	-0.474091
C	-1.762503	-3.953927	1.840927
C	-3.606713	-5.289360	0.778949
H	1.503621	3.696705	-0.592248
H	0.829487	3.195145	0.951076
H	2.429091	3.925062	0.890890
H	1.490746	-2.101345	-1.570359
H	2.637686	-3.299302	-0.983875
H	5.824677	-0.349860	0.255027
H	5.501148	0.519997	1.761362
H	4.854728	-1.110449	1.533189
H	0.007768	2.518525	-3.116889
H	-1.891417	4.071436	-2.887503
H	-4.162404	2.195092	0.979506
H	-2.848611	1.600819	1.980818
H	-3.099068	3.328744	1.798388
H	0.175238	-3.829715	-1.481941
H	-0.174593	-2.807671	2.680569
H	-1.945158	-5.003566	-1.365432
H	-2.312137	-3.985695	2.774233
H	-4.394077	-4.622345	1.133845
H	-3.908567	-5.677676	-0.192760
H	-3.564857	-6.128687	1.475865

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	1.735000
Cl2	C21	1.732029
O3	C9	1.327148
O3	C14	1.415476
O4	C11	1.220371
O5	C19	1.211739
N6	C9	1.330446
N6	N7	1.346869
N6	C15	1.442678
N7	C10	1.309092
C8	C9	1.399959
C8	C10	1.427200
C8	C11	1.442962
C10	C13	1.488134
C11	C12	1.498309
C12	C16	1.390121
C12	C18	1.386671
C13	H32	1.089371
C13	H31	1.090464
C13	H30	1.089482
C14	H34	1.093189
C14	H33	1.089164
C14	C19	1.515613
C15	H35	1.089020
C15	H37	1.088662
C15	H36	1.085630
C16	C17	1.396043
C17	C23	1.495443
C17	C21	1.396754
C18	C22	1.381972
C18	H38	1.082140
C19	C20	1.478559
C20	C24	1.393611
C20	C25	1.397974
C21	C22	1.383957
C22	H39	1.081056
C23	H42	1.090924
C23	H40	1.090621
C23	H41	1.085514
C24	C27	1.386002
C24	H43	1.082223
C25	H44	1.082203
C25	C28	1.380114
C26	C29	1.496653
C26	C27	1.391540
C26	C28	1.397283
C27	H45	1.082988
C28	H46	1.083590
C29	H48	1.089093
C29	H47	1.091239
C29	H49	1.091748

Solvation input


CPCM Dielectric	-0.03264675Eh
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	-2106.09547728	Eh
Nuclear Repulsion	3145.60587485	Eh
Electronic Energy	-5251.70135213	Eh
One Electron Energy	-9143.78487795	Eh
Two Electron Energy	3892.08352582	Eh
Potential Energy	-4205.81695827	Eh
Kinetic Energy	2099.72148098	Eh
Virial Ratio	2.00303564
Dispersion correction	-0.029429160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.42166	-4.38409	-0.96244
y	-19.72838	18.42420	-1.30419
z	5.39876	-5.63698	-0.23822
μ [Debye]			4.16416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09547728	Eh
Final Single Point Energy	-2106.12490644
CPCM Dielectric	-0.03264675	Eh
Nuclear Repulsion	3145.60587485	Eh
Dispersion correction	-0.029429160	Eh

Report data

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