epyrifenacil_CONF31_octanol

Title:	epyrifenacil_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364252
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_CONF31_octanol
Cl	4.955283	-2.280983	0.061593
F	0.162331	-3.798791	-0.148997
F	-5.470109	-1.164092	-2.007057
F	-5.621226	-1.538044	0.094766
F	-5.309855	0.473339	-0.632842
O	3.777815	0.259573	-0.469548
O	-0.881586	-0.905657	1.572863
O	-0.739139	-1.798255	-2.857642
O	2.135179	1.182174	1.589770
O	-0.076295	2.316473	0.638206
O	-0.831647	2.868036	2.672826
N	-0.815057	-1.310090	-0.648165
N	-2.843578	-0.815871	0.433294
N	2.610433	3.356533	1.035308
C	0.583777	-1.529719	-0.531234
C	-3.487251	-1.005695	-0.763148
C	-1.480125	-1.005053	0.525969
C	-1.407448	-1.505258	-1.889522
C	-2.837305	-1.329342	-1.891979
C	1.478279	-0.482393	-0.646706
C	1.045003	-2.804231	-0.261938
C	-3.510626	-0.459134	1.690101
C	2.828742	-0.703971	-0.430124
C	-4.987522	-0.809217	-0.823089
C	2.387902	-3.060010	-0.099726
C	3.274049	-1.999228	-0.174043
C	3.511523	1.582689	-0.268988
C	2.746543	2.075045	0.801677
C	4.120546	2.497013	-1.101010
C	3.972292	3.856322	-0.848313
C	1.199766	1.653396	2.532221
C	3.209915	4.235314	0.236228
C	-0.016483	2.347221	1.952579
C	-1.029744	3.157472	-0.040296
C	-2.330032	2.445727	-0.319754
H	-3.349742	-1.472586	-2.829811
H	1.105374	0.503747	-0.889213
H	-4.395108	0.140241	1.515853
H	-3.776196	-1.351901	2.254280
H	-2.836173	0.145325	2.287429
H	2.734919	-4.064388	0.102674
H	4.717137	2.146308	-1.933825
H	4.440153	4.594870	-1.483393
H	0.865675	0.773496	3.083127
H	1.654324	2.337244	3.253431
H	3.069976	5.281143	0.480666
H	-0.535084	3.430099	-0.971605
H	-1.190542	4.070950	0.533279
H	-2.989843	3.123506	-0.864252
H	-2.173131	1.570122	-0.950290
H	-2.841008	2.152165	0.596997

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	1.720889
F2	C21	1.334547
F3	C24	1.326879
F4	C24	1.332377
F5	C24	1.336055
O6	C23	1.353038
O6	C27	1.364468
O7	C17	1.210006
O8	C18	1.212329
O9	C28	1.338684
O9	C31	1.408993
O10	C33	1.316092
O10	C34	1.441079
O11	C33	1.206025
N12	C17	1.383457
N12	C18	1.389239
N12	C15	1.420791
N13	C17	1.379631
N13	C16	1.371795
N13	C22	1.466894
N14	C28	1.309703
N14	C32	1.330475
C15	C20	1.382158
C15	C21	1.381894
C16	C24	1.514269
C16	C19	1.342176
C18	C19	1.440640
C19	H36	1.078258
C20	C23	1.385552
C20	H37	1.081822
C21	C25	1.376631
C22	H38	1.082553
C22	H40	1.084923
C22	H39	1.088971
C23	C26	1.393401
C25	C26	1.384210
C25	H41	1.081740
C27	C29	1.378099
C27	C28	1.404967
C29	H42	1.082818
C29	C30	1.390524
C30	C32	1.378798
C30	H43	1.080590
C31	H45	1.092893
C31	C33	1.515467
C31	H44	1.090568
C32	H46	1.083093
C34	H48	1.090544
C34	H47	1.089197
C34	C35	1.508452
C35	H50	1.090357
C35	H49	1.091427
C35	H51	1.089820

Solvation input


CPCM Dielectric	-0.04219010Eh
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	-2285.31628709	Eh
Nuclear Repulsion	4304.78257175	Eh
Electronic Energy	-6590.09885884	Eh
One Electron Energy	-11707.69062985	Eh
Two Electron Energy	5117.59177101	Eh
Potential Energy	-4563.08806331	Eh
Kinetic Energy	2277.77177622	Eh
Virial Ratio	2.00331223
Dispersion correction	-0.035542211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.03762	-4.18527	-1.14765
y	30.75992	-29.38128	1.37864
z	6.60869	-7.21703	-0.60834
μ [Debye]			4.81456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31628709	Eh
Final Single Point Energy	-2285.3518293
CPCM Dielectric	-0.0421901	Eh
Nuclear Repulsion	4304.78257175	Eh
Dispersion correction	-0.035542211	Eh

Report data

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