Cyfluthrin_CONF135_water

Title:	Cyfluthrin_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455211
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_CONF135_water
Cl	-5.005598	3.759329	1.077819
Cl	-4.690864	6.203082	-0.421841
F	1.368673	-4.300727	-1.439996
O	1.036641	1.823546	-0.187438
O	-0.702019	0.931628	0.899162
O	1.365664	-3.871841	1.245750
N	4.325924	1.823455	0.083411
C	-2.096790	1.910253	-1.776689
C	-2.540546	2.743385	-0.607308
C	-1.063130	2.530693	-0.852735
C	-2.149438	2.468870	-3.177314
C	-2.377452	0.428814	-1.723509
C	-3.084939	4.094662	-0.787847
C	-0.278817	1.681832	0.056596
C	-4.112988	4.607613	-0.124857
C	1.905176	0.925372	0.490496
C	1.781887	-0.484229	-0.037719
C	3.252991	1.444606	0.251614
C	1.675482	-1.542571	0.853233
C	1.766195	-0.716697	-1.407320
C	1.541512	-2.834300	0.376024
C	1.627724	-2.008087	-1.891040
C	1.512373	-3.049515	-0.995153
C	2.336717	-4.842572	1.327703
C	1.941594	-6.057608	1.871743
C	3.650081	-4.633796	0.930528
C	2.873107	-7.074069	2.014146
C	4.569442	-5.665606	1.075395
C	4.190041	-6.886709	1.612771
H	-2.954670	2.174057	0.217140
H	-0.514927	3.362645	-1.280141
H	-1.485318	1.898847	-3.828616
H	-3.159694	2.388280	-3.581937
H	-1.843778	3.512409	-3.237001
H	-1.597073	-0.132851	-2.240917
H	-2.461608	0.040883	-0.710882
H	-3.322413	0.222751	-2.228721
H	-2.611951	4.736116	-1.521663
H	1.734611	0.943513	1.571949
H	1.684695	-1.368910	1.922364
H	1.855249	0.101772	-2.109927
H	1.603690	-2.204160	-2.954685
H	0.913685	-6.202825	2.179197
H	3.970798	-3.684827	0.519552
H	2.562743	-8.020603	2.436792
H	5.593420	-5.503987	0.764889
H	4.912788	-7.684272	1.720310

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	1.721269
Cl2	C15	1.722690
F3	C23	1.335690
O4	C14	1.345387
O4	C16	1.421501
O5	C14	1.204916
O6	C21	1.365224
O6	C24	1.375492
N7	C18	1.150219
C8	C12	1.508728
C8	C10	1.518911
C8	C11	1.508832
C8	C9	1.502824
C9	H30	1.084134
C9	C10	1.512690
C9	C13	1.467960
C10	H31	1.084134
C10	C14	1.470576
C11	H34	1.089020
C11	H33	1.091252
C11	H32	1.090952
C12	H36	1.087652
C12	H37	1.091170
C12	H35	1.091865
C13	C15	1.326484
C13	H38	1.083359
C16	H39	1.094971
C16	C18	1.463992
C16	C17	1.510360
C17	C20	1.389278
C17	C19	1.387518
C19	C21	1.383561
C19	H40	1.083182
C20	H41	1.082349
C20	C22	1.385946
C21	C23	1.388270
C22	H42	1.081833
C22	C23	1.378583
C24	C25	1.388674
C24	C26	1.387898
C25	C27	1.386069
C25	H43	1.082688
C26	H44	1.082729
C26	C28	1.389548
C27	C29	1.389432
C27	H45	1.082073
C28	H46	1.082158
C28	C29	1.387015
C29	H47	1.081681

Solvation input


CPCM Dielectric	-0.03952804Eh
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	-2149.92504785	Eh
Nuclear Repulsion	2854.20157175	Eh
Electronic Energy	-5004.12661960	Eh
One Electron Energy	-8621.51239256	Eh
Two Electron Energy	3617.38577296	Eh
Potential Energy	-4293.37299569	Eh
Kinetic Energy	2143.44794785	Eh
Virial Ratio	2.00302181
Dispersion correction	-0.024252576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.04365	-17.23216	-0.18851
y	-23.48843	23.23312	-0.25530
z	-10.67428	9.24996	-1.42432
μ [Debye]			3.70910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92504785	Eh
Final Single Point Energy	-2149.94930042
CPCM Dielectric	-0.03952804	Eh
Nuclear Repulsion	2854.20157175	Eh
Dispersion correction	-0.024252576	Eh

Report data

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