epyrifenacil_CONF40_octanol

Title:	epyrifenacil_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364248
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF40_octanol
Cl	4.947875	-2.331773	0.208980
F	0.159377	-3.873456	0.058382
F	-5.667605	-1.645775	-0.381971
F	-5.284243	0.481191	-0.361878
F	-5.319214	-0.588684	-2.213227
O	3.765938	0.177084	-0.470762
O	-1.041707	-1.421878	1.670286
O	-0.583713	-1.400216	-2.829256
O	2.361430	1.444074	1.515734
O	-0.205103	2.097301	1.073925
O	-0.110628	3.729946	2.604584
N	-0.821056	-1.387753	-0.574502
N	-2.927115	-1.106630	0.433792
N	2.464761	3.442249	0.397724
C	0.571286	-1.615457	-0.409014
C	-3.463463	-0.946389	-0.819793
C	-1.568353	-1.309309	0.588070
C	-1.314580	-1.278912	-1.870386
C	-2.727941	-1.009670	-1.939484
C	1.467046	-0.572973	-0.563232
C	1.033841	-2.875872	-0.085489
C	-3.737307	-1.177309	1.654608
C	2.819859	-0.785450	-0.360985
C	-4.948611	-0.673551	-0.941997
C	2.377802	-3.116411	0.101951
C	3.266201	-2.064174	-0.032633
C	3.410529	1.491496	-0.579379
C	2.739947	2.163368	0.453735
C	3.782602	2.210781	-1.691130
C	3.497473	3.572792	-1.742767
C	1.652746	2.123697	2.530776
C	2.837515	4.140396	-0.674626
C	0.357456	2.758913	2.068048
C	-1.382414	2.646999	0.454642
C	-2.638174	2.452686	1.272083
H	-3.156077	-0.872226	-2.919457
H	1.088299	0.400168	-0.846356
H	-3.088094	-1.045855	2.511222
H	-4.476459	-0.384693	1.689704
H	-4.222433	-2.147777	1.739379
H	2.724763	-4.108719	0.357354
H	4.300184	1.715673	-2.503108
H	3.780847	4.169373	-2.598122
H	1.419101	1.365960	3.281791
H	2.263601	2.893751	3.004844
H	2.593788	5.195694	-0.667740
H	-1.455486	2.111853	-0.490969
H	-1.215451	3.701388	0.224884
H	-3.503576	2.674301	0.646552
H	-2.731256	1.424550	1.619170
H	-2.679203	3.110311	2.138271

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	C26	1.719888
F2	C21	1.334376
F3	C24	1.332592
F4	C24	1.335146
F5	C24	1.326866
O6	C23	1.354101
O6	C27	1.365940
O7	C17	1.208809
O8	C18	1.211740
O9	C28	1.337348
O9	C31	1.412243
O10	C34	1.439354
O10	C33	1.320032
O11	C33	1.204109
N12	C18	1.390945
N12	C17	1.384262
N12	C15	1.420511
N13	C17	1.382431
N13	C22	1.466901
N13	C16	1.372888
N14	C28	1.309351
N14	C32	1.332775
C15	C20	1.383091
C15	C21	1.381040
C16	C19	1.341158
C16	C24	1.514939
C18	C19	1.440436
C19	H36	1.078211
C20	C23	1.384252
C20	H37	1.081948
C21	C25	1.378123
C22	H38	1.082841
C22	H40	1.088275
C22	H39	1.084351
C23	C26	1.393618
C25	C26	1.383679
C25	H41	1.081798
C27	C28	1.403003
C27	C29	1.375427
C29	H42	1.082743
C29	C30	1.392494
C30	H43	1.080667
C30	C32	1.377913
C31	H45	1.091269
C31	C33	1.515055
C31	H44	1.092144
C32	H46	1.083099
C34	H47	1.088991
C34	H48	1.091971
C34	C35	1.510927
C35	H49	1.090561
C35	H51	1.088318
C35	H50	1.089127

Solvation input


CPCM Dielectric	-0.04556190Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31809355	Eh
Nuclear Repulsion	4269.12046846	Eh
Electronic Energy	-6554.43856201	Eh
One Electron Energy	-11636.28702946	Eh
Two Electron Energy	5081.84846745	Eh
Potential Energy	-4563.10248419	Eh
Kinetic Energy	2277.78439065	Eh
Virial Ratio	2.00330747
Dispersion correction	-0.033735742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37676	-2.00933	-1.63257
y	27.53104	-27.02046	0.51058
z	9.41358	-10.06581	-0.65224
μ [Debye]			4.65323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31809355	Eh
Final Single Point Energy	-2285.35182929
CPCM Dielectric	-0.0455619	Eh
Nuclear Repulsion	4269.12046846	Eh
Dispersion correction	-0.033735742	Eh

Report data

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