Cyfluthrin_CONF42_water

Title:	Cyfluthrin_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455289
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_CONF42_water
Cl	-3.251710	5.040902	0.566887
Cl	-5.505122	4.017049	-0.911333
F	4.412239	-2.212069	2.540812
O	0.726577	0.648225	-1.563421
O	0.852515	2.118925	0.114235
O	2.697829	-3.448287	0.960933
N	2.708933	-0.358240	-4.004312
C	-1.865404	0.744773	0.889413
C	-2.116443	2.106620	0.310887
C	-1.250854	1.118477	-0.448350
C	-2.945429	-0.307553	0.844734
C	-1.007966	0.648674	2.127796
C	-3.413761	2.478121	-0.266046
C	0.191141	1.379290	-0.570009
C	-3.968848	3.681618	-0.207382
C	2.146830	0.680026	-1.673521
C	2.803732	-0.105912	-0.565320
C	2.441049	0.093787	-2.981403
C	2.430065	-1.431066	-0.361262
C	3.731773	0.500874	0.264187
C	2.972967	-2.145032	0.692534
C	4.293313	-0.215718	1.311525
C	3.899343	-1.517040	1.520904
C	1.479921	-3.978700	0.592096
C	0.284567	-3.366813	0.945972
C	1.492773	-5.182122	-0.094418
C	-0.911156	-3.976243	0.595380
C	0.287588	-5.785586	-0.428704
C	-0.916133	-5.184338	-0.090155
H	-1.568503	2.908560	0.792229
H	-1.700062	0.634880	-1.307932
H	-3.489935	-0.328989	-0.097479
H	-2.506167	-1.295493	0.988576
H	-3.665739	-0.146777	1.648119
H	-0.405754	-0.261865	2.111708
H	-0.340278	1.496297	2.260020
H	-1.650513	0.600749	3.007726
H	-3.970741	1.712985	-0.793249
H	2.522772	1.708029	-1.686556
H	1.714531	-1.905585	-1.022644
H	4.017959	1.531794	0.105127
H	5.016110	0.241328	1.974039
H	0.279248	-2.429807	1.490034
H	2.434739	-5.644509	-0.360372
H	-1.845618	-3.504277	0.868781
H	0.294825	-6.726648	-0.962597
H	-1.853504	-5.654010	-0.356393

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	1.720881
Cl2	C15	1.722846
F3	C23	1.336540
O4	C16	1.424869
O4	C14	1.344625
O5	C14	1.205266
O6	C24	1.378651
O6	C21	1.358754
N7	C18	1.149971
C8	C12	1.509314
C8	C9	1.500780
C8	C10	1.518860
C8	C11	1.508589
C9	H30	1.083991
C9	C13	1.467617
C9	C10	1.517271
C10	C14	1.470433
C10	H31	1.083760
C11	H34	1.090928
C11	H33	1.090719
C11	H32	1.088445
C12	H36	1.087086
C12	H37	1.090615
C12	H35	1.091787
C13	C15	1.326638
C13	H38	1.083330
C16	C17	1.509082
C16	C18	1.463146
C16	H39	1.094665
C17	C19	1.391869
C17	C20	1.384750
C19	H40	1.083782
C19	C21	1.383827
C20	H41	1.081665
C20	C22	1.387713
C21	C23	1.392388
C22	H42	1.081782
C22	C23	1.375678
C24	C25	1.388706
C24	C26	1.385529
C25	H43	1.083518
C25	C27	1.387110
C26	H44	1.082512
C26	C28	1.388664
C27	C29	1.389056
C27	H45	1.081998
C28	H46	1.081985
C28	C29	1.387465
C29	H47	1.081730

Solvation input


CPCM Dielectric	-0.03984921Eh
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	-2149.92510780	Eh
Nuclear Repulsion	2961.32668620	Eh
Electronic Energy	-5111.25179401	Eh
One Electron Energy	-8835.18386770	Eh
Two Electron Energy	3723.93207370	Eh
Potential Energy	-4293.37849599	Eh
Kinetic Energy	2143.45338819	Eh
Virial Ratio	2.00301930
Dispersion correction	-0.026088112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.63281	-2.84387	-1.21106
y	-26.39268	25.78828	-0.60441
z	5.90138	-5.06342	0.83796
μ [Debye]			4.04628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9251078	Eh
Final Single Point Energy	-2149.95119591
CPCM Dielectric	-0.03984921	Eh
Nuclear Repulsion	2961.3266862	Eh
Dispersion correction	-0.026088112	Eh

Report data

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