Cyfluthrin_CONF174_octanol

Title:	Cyfluthrin_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455066
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_CONF174_octanol
Cl	-1.348161	1.348134	-3.611609
Cl	-4.211580	1.088306	-3.841230
F	2.187703	-3.539746	-1.550546
O	0.493140	2.047176	0.561112
O	-0.546205	0.676360	1.982767
O	2.442646	-3.401330	1.089132
N	3.541954	3.175525	0.090062
C	-2.174149	3.538349	0.353597
C	-1.958007	2.627498	-0.814437
C	-1.862621	2.075673	0.604078
C	-3.573403	3.965600	0.727991
C	-1.151256	4.618408	0.612703
C	-3.047973	2.158895	-1.679211
C	-0.601045	1.528654	1.132745
C	-2.883646	1.611867	-2.877301
C	1.744933	1.463741	0.905337
C	1.922008	0.124620	0.234015
C	2.744964	2.427863	0.442510
C	2.123224	-1.007218	1.008500
C	1.827134	0.023950	-1.149269
C	2.212164	-2.252544	0.404700
C	1.927477	-1.214469	-1.759053
C	2.106445	-2.336942	-0.976739
C	1.757274	-3.671154	2.245047
C	2.413834	-4.465009	3.175531
C	0.460328	-3.229731	2.476114
C	1.766682	-4.815777	4.350728
C	-0.168702	-3.580616	3.662946
C	0.476321	-4.370580	4.604159
H	-1.002857	2.752358	-1.310739
H	-2.710587	1.491183	0.942347
H	-4.303108	3.159471	0.660597
H	-3.589462	4.327825	1.757166
H	-3.910614	4.780407	0.084807
H	-1.036449	4.796285	1.683452
H	-0.170667	4.400545	0.197304
H	-1.491891	5.551342	0.160920
H	-4.066295	2.249363	-1.320435
H	1.856320	1.368592	1.990026
H	2.201018	-0.921950	2.085634
H	1.674171	0.904286	-1.760905
H	1.853969	-1.312655	-2.834304
H	3.422066	-4.806611	2.976796
H	-0.065002	-2.620004	1.751674
H	2.281063	-5.435340	5.073937
H	-1.177406	-3.233016	3.845195
H	-0.022985	-4.639537	5.525470

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	1.722347
Cl2	C15	1.722406
F3	C23	1.335138
O4	C16	1.423332
O4	C14	1.338981
O5	C14	1.204969
O6	C21	1.356937
O6	C24	1.370649
N7	C18	1.148221
C8	C11	1.510174
C8	C12	1.509958
C8	C9	1.496887
C8	C10	1.516315
C9	H30	1.083613
C9	C10	1.525055
C9	C13	1.468145
C10	H31	1.084021
C10	C14	1.473191
C11	H33	1.091176
C11	H32	1.089429
C11	H34	1.091470
C12	H35	1.091478
C12	H37	1.091103
C12	H36	1.087003
C13	H38	1.083459
C13	C15	1.327276
C16	C18	1.464173
C16	H39	1.094537
C16	C17	1.508401
C17	C20	1.390183
C17	C19	1.386136
C19	H40	1.083301
C19	C21	1.386839
C20	H41	1.082815
C20	C22	1.384047
C21	C23	1.388047
C22	H42	1.082224
C22	C23	1.379852
C24	C26	1.389358
C24	C25	1.388192
C25	H43	1.082922
C25	C27	1.386698
C26	H44	1.082844
C26	C28	1.388297
C27	H45	1.082348
C27	C29	1.388330
C28	H46	1.082370
C28	C29	1.387797
C29	H47	1.081877

Solvation input


CPCM Dielectric	-0.03235333Eh
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	-2149.93593403	Eh
Nuclear Repulsion	2977.89067996	Eh
Electronic Energy	-5127.82661399	Eh
One Electron Energy	-8868.76947662	Eh
Two Electron Energy	3740.94286263	Eh
Potential Energy	-4293.40594688	Eh
Kinetic Energy	2143.47001285	Eh
Virial Ratio	2.00301657
Dispersion correction	-0.025507441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.97367	2.23971	-1.73396
y	11.78325	-10.93950	0.84375
z	31.67958	-30.56069	1.11889
μ [Debye]			5.66681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93593403	Eh
Final Single Point Energy	-2149.96144147
CPCM Dielectric	-0.03235333	Eh
Nuclear Repulsion	2977.89067996	Eh
Dispersion correction	-0.025507441	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License