epyrifenacil_CONF73_octanol

Title:	epyrifenacil_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364243
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_CONF73_octanol
Cl	4.466653	-1.525703	-1.226450
F	-0.416263	-2.719341	-1.489346
F	-5.633496	0.658140	1.389599
F	-5.988062	-1.388099	0.859050
F	-5.380778	-0.869789	2.866538
O	3.525308	0.220068	0.856114
O	-1.100656	-2.988779	1.501126
O	-1.188909	1.083432	-0.483382
O	2.277565	2.063846	-0.708743
O	1.195911	0.969224	-2.741625
O	0.491322	2.903877	-3.618610
N	-1.152244	-0.971512	0.486377
N	-3.089141	-1.891944	1.455038
N	2.444171	3.677192	0.918636
C	0.209861	-1.137565	0.120363
C	-3.748959	-0.723415	1.168746
C	-1.742608	-2.017092	1.176401
C	-1.782207	0.216137	0.122285
C	-3.159778	0.301625	0.534700
C	1.199842	-0.398473	0.740138
C	0.548943	-2.016136	-0.892284
C	-3.698574	-3.039839	2.134527
C	2.513220	-0.505121	0.315683
C	-5.201906	-0.583282	1.577555
C	1.855398	-2.174140	-1.299184
C	2.834063	-1.399263	-0.699810
C	3.266754	1.479222	1.320283
C	2.651460	2.451082	0.511048
C	3.672804	1.841717	2.581805
C	3.465989	3.153048	3.006201
C	1.543608	2.967065	-1.504463
C	2.843815	4.026825	2.142197
C	1.024076	2.272210	-2.739804
C	0.754680	0.224429	-3.893999
C	-0.732522	-0.039158	-3.891914
H	-3.684246	1.215886	0.307150
H	0.933830	0.276699	1.544262
H	-3.587522	-2.962435	3.213851
H	-4.744863	-3.138064	1.876359
H	-3.207989	-3.944852	1.797343
H	2.101068	-2.870792	-2.089434
H	4.152229	1.113286	3.223676
H	3.777929	3.474665	3.989598
H	0.685393	3.378465	-0.964339
H	2.159520	3.811948	-1.825069
H	2.658855	5.054580	2.430011
H	1.310563	-0.709866	-3.836348
H	1.063034	0.738736	-4.805629
H	-1.050038	-0.575148	-2.999092
H	-1.318322	0.874973	-3.975178
H	-0.973343	-0.664475	-4.752975

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	1.720083
F2	C21	1.335142
F3	C24	1.327677
F4	C24	1.334924
F5	C24	1.332501
O6	C23	1.357309
O6	C27	1.366664
O7	C17	1.209018
O8	C18	1.212863
O9	C28	1.333281
O9	C31	1.409847
O10	C34	1.441309
O10	C33	1.314269
O11	C33	1.206288
N12	C17	1.384883
N12	C15	1.420165
N12	C18	1.392812
N13	C22	1.466553
N13	C17	1.380743
N13	C16	1.372145
N14	C28	1.308603
N14	C32	1.333814
C15	C21	1.382866
C15	C20	1.382187
C16	C19	1.341587
C16	C24	1.515855
C18	C19	1.440519
C19	H36	1.078294
C20	C23	1.384376
C20	H37	1.083160
C21	C25	1.377446
C22	H38	1.087779
C22	H39	1.082137
C22	H40	1.083243
C23	C26	1.390560
C25	H41	1.081745
C25	C26	1.384727
C27	C29	1.373942
C27	C28	1.406400
C29	H42	1.082801
C29	C30	1.393726
C30	H43	1.080654
C30	C32	1.377349
C31	H44	1.094311
C31	H45	1.093601
C31	C33	1.509571
C32	H46	1.083202
C34	H47	1.088686
C34	H48	1.091175
C34	C35	1.510381
C35	H51	1.091074
C35	H50	1.088912
C35	H49	1.088684

Solvation input


CPCM Dielectric	-0.04474533Eh
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	-2285.31867154	Eh
Nuclear Repulsion	4245.66210728	Eh
Electronic Energy	-6530.98077882	Eh
One Electron Energy	-11590.69539375	Eh
Two Electron Energy	5059.71461493	Eh
Potential Energy	-4563.08563331	Eh
Kinetic Energy	2277.76696177	Eh
Virial Ratio	2.00331540
Dispersion correction	-0.033305258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.74874	-12.01382	-1.26508
y	10.73608	-11.75643	-1.02035
z	-8.32888	10.32499	1.99611
μ [Debye]			6.54285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31867154	Eh
Final Single Point Energy	-2285.35197679
CPCM Dielectric	-0.04474533	Eh
Nuclear Repulsion	4245.66210728	Eh
Dispersion correction	-0.033305258	Eh

Report data

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