epyrifenacil_CONF99_water

Title:	epyrifenacil_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364207
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_CONF99_water
Cl	4.499126	-1.575067	-1.224107
F	-0.383176	-2.733691	-1.611405
F	-5.577944	0.498536	1.591886
F	-5.951432	-1.584054	1.255784
F	-5.120621	-0.917905	3.131290
O	3.532784	0.113768	0.896440
O	-0.976346	-3.054462	1.516154
O	-1.312471	0.885509	-0.688955
O	2.386492	1.990658	-0.693708
O	-0.050844	2.495572	-3.163572
O	1.331460	0.775335	-2.769820
N	-1.142859	-1.079413	0.433579
N	-2.992535	-2.007383	1.549440
N	2.463735	3.577939	0.970806
C	0.221281	-1.204083	0.053624
C	-3.699366	-0.867816	1.256909
C	-1.665235	-2.111844	1.192247
C	-1.840240	0.047135	0.015876
C	-3.188047	0.126995	0.515182
C	1.201247	-0.482315	0.710270
C	0.573377	-2.048701	-0.982613
C	-3.528342	-3.142077	2.310797
C	2.522959	-0.586081	0.309597
C	-5.102040	-0.720108	1.813487
C	1.886682	-2.199477	-1.370343
C	2.857905	-1.452253	-0.725572
C	3.275643	1.374486	1.369267
C	2.695105	2.358682	0.552914
C	3.641217	1.716069	2.649086
C	3.417103	3.020025	3.084527
C	1.458941	2.764951	-1.420653
C	2.817127	3.904332	2.215857
C	0.923125	1.880847	-2.520029
C	-0.712545	1.801000	-4.239138
C	0.051584	1.904998	-5.536571
H	-3.749056	1.017316	0.280029
H	0.921432	0.170443	1.528288
H	-4.593013	-3.249634	2.154114
H	-3.069556	-4.053956	1.947856
H	-3.316418	-3.037663	3.372042
H	2.143674	-2.868861	-2.180265
H	4.094713	0.978004	3.297980
H	3.693655	3.328246	4.082253
H	0.634729	3.111499	-0.793021
H	1.929682	3.648100	-1.863395
H	2.612654	4.923400	2.518097
H	-1.679792	2.292163	-4.322514
H	-0.888436	0.762231	-3.957802
H	-0.532615	1.432230	-6.326427
H	0.213514	2.944568	-5.820763
H	1.016277	1.400925	-5.491950

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	1.719659
F2	C21	1.334011
F3	C24	1.326908
F4	C24	1.333755
F5	C24	1.332694
O6	C23	1.361587
O6	C27	1.370801
O7	C17	1.211616
O8	C18	1.215812
O9	C28	1.335945
O9	C31	1.410081
O10	C34	1.441222
O10	C33	1.319337
O11	C33	1.204695
N12	C15	1.421544
N12	C17	1.383607
N12	C18	1.389218
N13	C22	1.467748
N13	C17	1.378486
N13	C16	1.372515
N14	C32	1.334755
N14	C28	1.309486
C15	C21	1.382439
C15	C20	1.382920
C16	C24	1.516275
C16	C19	1.342108
C18	C19	1.439537
C19	H36	1.078285
C20	C23	1.385001
C20	H37	1.083302
C21	C25	1.377620
C22	H40	1.087224
C22	H39	1.083390
C22	H38	1.081500
C23	C26	1.390690
C25	H41	1.081709
C25	C26	1.384683
C27	C29	1.374140
C27	C28	1.404314
C29	C30	1.392888
C29	H42	1.082341
C30	H43	1.080249
C30	C32	1.377156
C31	H45	1.094335
C31	H44	1.092402
C31	C33	1.509095
C32	H46	1.082431
C34	H47	1.088007
C34	H48	1.090472
C34	C35	1.509318
C35	H49	1.090262
C35	H50	1.089813
C35	H51	1.089364

Solvation input


CPCM Dielectric	-0.05663861Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31137028	Eh
Nuclear Repulsion	4200.06921335	Eh
Electronic Energy	-6485.38058363	Eh
One Electron Energy	-11501.38846051	Eh
Two Electron Energy	5016.00787688	Eh
Potential Energy	-4563.05912458	Eh
Kinetic Energy	2277.74775430	Eh
Virial Ratio	2.00332066
Dispersion correction	-0.031044736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.57888	-12.03267	-2.45379
y	18.59354	-17.86387	0.72967
z	-13.43454	15.08645	1.65191
μ [Debye]			7.74406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31137028	Eh
Final Single Point Energy	-2285.34241502
CPCM Dielectric	-0.05663861	Eh
Nuclear Repulsion	4200.06921335	Eh
Dispersion correction	-0.031044736	Eh

Report data

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