benzofenap_CONF300_octanol

Title:	benzofenap_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377342
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_CONF300_octanol
Cl	-1.380370	0.635934	-2.430309
Cl	-3.501891	2.735423	2.073921
O	1.732983	0.151782	1.147769
O	1.180031	2.360761	-2.653283
O	1.841153	-2.475837	1.628276
N	3.881392	0.313028	0.329532
N	4.590746	0.843289	-0.684654
C	2.405611	1.309484	-0.962214
C	2.578296	0.567216	0.210907
C	3.727462	1.421287	-1.481109
C	1.215958	1.915432	-1.521096
C	0.017785	2.063982	-0.631346
C	4.182931	2.098078	-2.722271
C	0.614796	-0.627647	0.766312
C	4.575982	-0.337735	1.414326
C	-1.239351	1.571338	-0.975941
C	-2.362303	1.739587	-0.164433
C	0.157981	2.765473	0.557120
C	0.802359	-2.083281	1.146646
C	-0.334245	-2.992652	0.876625
C	-2.161485	2.466944	1.012135
C	-0.931470	2.981024	1.379342
C	-3.713329	1.184777	-0.489883
C	-0.192360	-4.353060	1.152645
C	-1.543705	-2.541691	0.343004
C	-2.438574	-4.787726	0.370521
C	-1.228192	-5.233465	0.900434
C	-2.576650	-3.427889	0.095976
C	-3.570677	-5.734772	0.123486
H	3.778179	1.616781	-3.612768
H	3.871501	3.142507	-2.750308
H	5.269889	2.065801	-2.783852
H	-0.262683	-0.218361	1.271476
H	0.433050	-0.585717	-0.310430
H	3.888447	-0.949772	1.987230
H	5.355919	-0.973441	1.002982
H	5.029168	0.402359	2.073117
H	1.125349	3.159675	0.841006
H	-0.820019	3.540085	2.298001
H	-4.449198	1.984617	-0.583559
H	-3.720788	0.623412	-1.418632
H	-4.061186	0.518390	0.300469
H	0.736100	-4.728562	1.562866
H	-1.702327	-1.496609	0.108916
H	-1.094965	-6.286499	1.116996
H	-3.504903	-3.056049	-0.320956
H	-3.229089	-6.767969	0.074828
H	-4.308636	-5.672013	0.926538
H	-4.090732	-5.503774	-0.806402

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	1.734951
Cl2	C21	1.730942
O3	C9	1.328477
O3	C14	1.415401
O4	C11	1.217151
O5	C19	1.210438
N6	N7	1.346452
N6	C9	1.332945
N6	C15	1.443165
N7	C10	1.309077
C8	C11	1.447341
C8	C10	1.424444
C8	C9	1.398926
C10	C13	1.485255
C11	C12	1.499780
C12	C18	1.387154
C12	C16	1.393497
C13	H31	1.090232
C13	H32	1.089179
C13	H30	1.090163
C14	H34	1.092778
C14	C19	1.516148
C14	H33	1.092097
C15	H35	1.084211
C15	H37	1.089551
C15	H36	1.087027
C16	C17	1.395663
C17	C21	1.397744
C17	C23	1.496330
C18	H38	1.082491
C18	C22	1.381816
C19	C20	1.480451
C20	C24	1.395360
C20	C25	1.396750
C21	C22	1.382771
C22	H39	1.081159
C23	H40	1.090881
C23	H41	1.085247
C23	H42	1.090749
C24	H43	1.082276
C24	C27	1.382632
C25	H44	1.082661
C25	C28	1.383237
C26	C27	1.394459
C26	C28	1.394129
C26	C29	1.496523
C27	H45	1.083295
C28	H46	1.083398
C29	H47	1.089287
C29	H49	1.090188
C29	H48	1.092435

Solvation input


CPCM Dielectric	-0.03546717Eh
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	-2106.09536488	Eh
Nuclear Repulsion	3112.16922619	Eh
Electronic Energy	-5218.26459107	Eh
One Electron Energy	-9074.36771687	Eh
Two Electron Energy	3856.10312580	Eh
Potential Energy	-4205.79783059	Eh
Kinetic Energy	2099.70246571	Eh
Virial Ratio	2.00304467
Dispersion correction	-0.029165343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.18293	-7.26733	-2.08440
y	-22.38387	21.01109	-1.37278
z	1.31412	0.22030	1.53442
μ [Debye]			7.44695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09536488	Eh
Final Single Point Energy	-2106.12453023
CPCM Dielectric	-0.03546717	Eh
Nuclear Repulsion	3112.16922619	Eh
Dispersion correction	-0.029165343	Eh

Report data

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