Cyfluthrin_CONF242_octanol

Title:	Cyfluthrin_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455093
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_CONF242_octanol
Cl	-3.697474	0.045337	1.156974
Cl	-4.561593	1.975301	3.118427
F	2.255732	-3.286958	1.966351
O	1.481696	2.589439	-0.140342
O	0.224196	1.277383	-1.432430
O	3.114260	-3.112155	-0.603506
N	3.190496	1.798003	-2.966098
C	-1.874314	3.601546	-1.094875
C	-2.194573	2.476669	-0.160870
C	-0.787407	3.061014	-0.184935
C	-2.345558	5.002199	-0.784377
C	-1.855561	3.306169	-2.574819
C	-2.995819	2.650626	1.055902
C	0.305421	2.205463	-0.671023
C	-3.659276	1.684691	1.679644
C	2.612965	1.779889	-0.415878
C	2.501350	0.394193	0.185987
C	2.909769	1.769089	-1.852705
C	2.809423	-0.752636	-0.532907
C	2.105116	0.288879	1.514908
C	2.738891	-1.993487	0.076455
C	2.011186	-0.952199	2.124263
C	2.332125	-2.079944	1.399777
C	2.160731	-4.022280	-0.976146
C	0.806391	-3.723919	-1.032339
C	2.626966	-5.280585	-1.337451
C	-0.083418	-4.705228	-1.452236
C	1.725869	-6.245554	-1.757554
C	0.366043	-5.965743	-1.815368
H	-2.274285	1.506990	-0.639011
H	-0.519654	3.708715	0.641939
H	-3.391952	5.125395	-1.071212
H	-2.252881	5.267352	0.268658
H	-1.760036	5.728353	-1.351435
H	-1.646296	2.264489	-2.807751
H	-2.830294	3.546191	-3.004340
H	-1.111994	3.923566	-3.083237
H	-3.040917	3.637210	1.501664
H	3.441469	2.309640	0.062345
H	3.115236	-0.707577	-1.571298
H	1.865544	1.172323	2.092483
H	1.700960	-1.040742	3.157383
H	0.432979	-2.742369	-0.767459
H	3.686916	-5.497772	-1.288115
H	-1.139389	-4.471271	-1.496682
H	2.091915	-7.225361	-2.036783
H	-0.334261	-6.723328	-2.141529

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	1.721082
Cl2	C15	1.722999
F3	C23	1.335562
O4	C16	1.418119
O4	C14	1.346359
O5	C14	1.203192
O6	C24	1.369820
O6	C21	1.361862
N7	C18	1.148602
C8	C12	1.509249
C8	C10	1.517080
C8	C11	1.510069
C8	C9	1.496756
C9	C13	1.467239
C9	H30	1.084090
C9	C10	1.523862
C10	H31	1.083941
C10	C14	1.470552
C11	H32	1.091967
C11	H33	1.089852
C11	H34	1.091646
C12	H37	1.092044
C12	H36	1.091881
C12	H35	1.087725
C13	H38	1.083552
C13	C15	1.327501
C16	C18	1.467202
C16	H39	1.093505
C16	C17	1.514877
C17	C20	1.390728
C17	C19	1.388141
C19	H40	1.083424
C19	C21	1.384199
C20	H41	1.082340
C20	C22	1.385789
C21	C23	1.387125
C22	H42	1.082320
C22	C23	1.378293
C24	C26	1.389693
C24	C25	1.387953
C25	H43	1.083069
C25	C27	1.389619
C26	H44	1.083097
C26	C28	1.385506
C27	C29	1.386643
C27	H45	1.082491
C28	C29	1.389519
C28	H46	1.082580
C29	H47	1.082008

Solvation input


CPCM Dielectric	-0.03419672Eh
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	-2149.93731422	Eh
Nuclear Repulsion	2953.94586288	Eh
Electronic Energy	-5103.88317711	Eh
One Electron Energy	-8821.78147754	Eh
Two Electron Energy	3717.89830043	Eh
Potential Energy	-4293.39239793	Eh
Kinetic Energy	2143.45508371	Eh
Virial Ratio	2.00302420
Dispersion correction	-0.024069533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.91503	-5.45659	-0.54157
y	10.56818	-8.51734	2.05084
z	-20.17004	21.81229	1.64225
μ [Debye]			6.81858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93731422	Eh
Final Single Point Energy	-2149.96138376
CPCM Dielectric	-0.03419672	Eh
Nuclear Repulsion	2953.94586288	Eh
Dispersion correction	-0.024069533	Eh

Report data

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