Cyfluthrin_CONF300_octanol

Title:	Cyfluthrin_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455115
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF300_octanol
Cl	-3.981826	2.750664	0.997723
Cl	-5.210163	5.136515	-0.072826
F	4.280287	-2.494357	-1.991916
O	0.115117	1.386536	0.696478
O	-1.178299	0.110652	-0.603485
O	2.582238	-3.919721	-0.555260
N	1.862449	0.989130	3.468356
C	-1.164349	2.748401	-2.360298
C	-2.469646	2.573070	-1.665481
C	-1.195870	2.494558	-0.856587
C	-0.726096	4.135835	-2.758978
C	-0.694133	1.674699	-3.309465
C	-3.400890	3.700404	-1.438616
C	-0.790682	1.203782	-0.281561
C	-4.098566	3.847627	-0.321626
C	0.646203	0.213537	1.289133
C	1.622792	-0.503402	0.385120
C	1.324338	0.668461	2.505670
C	1.613341	-1.890269	0.349978
C	2.526718	0.216789	-0.383959
C	2.530526	-2.570411	-0.437392
C	3.421562	-0.456847	-1.200032
C	3.418127	-1.834717	-1.213221
C	2.297506	-4.721944	0.520889
C	2.745769	-4.431244	1.803268
C	1.582776	-5.882043	0.262660
C	2.453358	-5.311599	2.834994
C	1.310460	-6.759291	1.302487
C	1.736109	-6.475366	2.592635
H	-2.957868	1.614987	-1.828146
H	-0.950055	3.356698	-0.247069
H	-1.036595	4.897733	-2.043712
H	0.361228	4.183700	-2.837363
H	-1.139168	4.402779	-3.733320
H	0.394825	1.601332	-3.307473
H	-1.099374	0.691474	-3.082392
H	-1.003869	1.925305	-4.325140
H	-3.544343	4.429240	-2.228316
H	-0.151809	-0.468362	1.601992
H	0.889647	-2.439900	0.939865
H	2.544954	1.298484	-0.359604
H	4.130004	0.084814	-1.813254
H	3.319067	-3.534743	2.004366
H	1.247741	-6.096559	-0.744660
H	2.798209	-5.084742	3.835663
H	0.754527	-7.665552	1.099077
H	1.514499	-7.157329	3.402936

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	C15	1.719778
Cl2	C15	1.720111
F3	C23	1.335968
O4	C16	1.417469
O4	C14	1.345523
O5	C14	1.203667
O6	C21	1.355435
O6	C24	1.372126
N7	C18	1.148545
C8	C9	1.489064
C8	C11	1.508637
C8	C10	1.525312
C8	C12	1.508263
C9	C13	1.479718
C9	C10	1.510953
C9	H30	1.087540
C10	C14	1.470012
C10	H31	1.084077
C11	H32	1.090185
C11	H34	1.091435
C11	H33	1.091196
C12	H37	1.091025
C12	H35	1.091429
C12	H36	1.087435
C13	C15	1.325177
C13	H38	1.084162
C16	H39	1.095304
C16	C18	1.465191
C16	C17	1.511611
C17	C19	1.387344
C17	C20	1.388251
C19	C21	1.387001
C19	H40	1.083418
C20	H41	1.082123
C20	C22	1.385823
C21	C23	1.389601
C22	H42	1.082279
C22	C23	1.377937
C24	C25	1.389224
C24	C26	1.386849
C25	C27	1.387439
C25	H43	1.082970
C26	H44	1.083032
C26	C28	1.387429
C27	H45	1.082462
C27	C29	1.388358
C28	H46	1.082472
C28	C29	1.387902
C29	H47	1.082022

Solvation input


CPCM Dielectric	-0.03217984Eh
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	-2149.93684317	Eh
Nuclear Repulsion	2900.56813504	Eh
Electronic Energy	-5050.50497821	Eh
One Electron Energy	-8714.46604684	Eh
Two Electron Energy	3663.96106864	Eh
Potential Energy	-4293.41445367	Eh
Kinetic Energy	2143.47761050	Eh
Virial Ratio	2.00301344
Dispersion correction	-0.024640776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.45731	-14.86723	-0.40992
y	-11.86265	12.33462	0.47196
z	-12.01394	10.54257	-1.47136
μ [Debye]			4.06345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93684317	Eh
Final Single Point Energy	-2149.96148394
CPCM Dielectric	-0.03217984	Eh
Nuclear Repulsion	2900.56813504	Eh
Dispersion correction	-0.024640776	Eh

Report data

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