Cyfluthrin_CONF170_octanol

Title:	Cyfluthrin_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455063
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_CONF170_octanol
Cl	-1.389084	1.466902	-3.669589
Cl	-4.252794	1.189385	-3.875708
F	2.219974	-3.582947	-1.499876
O	0.474066	2.026760	0.536391
O	-0.571195	0.662699	1.959834
O	2.523620	-3.400165	1.138812
N	3.528382	3.144989	0.074728
C	-2.191830	3.537149	0.361691
C	-1.980215	2.646550	-0.823178
C	-1.882089	2.069588	0.584272
C	-3.587928	3.959935	0.751053
C	-1.164711	4.609858	0.633498
C	-3.074071	2.194842	-1.691672
C	-0.622871	1.514244	1.108891
C	-2.918046	1.688400	-2.908593
C	1.722618	1.445742	0.895859
C	1.905235	0.098559	0.241531
C	2.727303	2.403347	0.430228
C	2.147846	-1.017339	1.026808
C	1.781398	-0.024500	-1.137470
C	2.253662	-2.268589	0.438115
C	1.896777	-1.268837	-1.732315
C	2.120957	-2.375535	-0.939151
C	1.821647	-3.687504	2.281029
C	2.479211	-4.464160	3.225491
C	0.510866	-3.276136	2.487389
C	1.818726	-4.827697	4.389205
C	-0.132238	-3.640994	3.662486
C	0.513212	-4.413921	4.617219
H	-1.027247	2.781525	-1.320852
H	-2.730972	1.481557	0.913772
H	-3.598535	4.297592	1.788664
H	-3.926180	4.790461	0.128862
H	-4.320170	3.157467	0.668240
H	-1.047406	4.774431	1.706158
H	-0.185387	4.393270	0.213956
H	-1.502122	5.549659	0.193206
H	-4.089175	2.264613	-1.319507
H	1.825735	1.362086	1.982229
H	2.245093	-0.917096	2.101214
H	1.594121	0.842993	-1.757610
H	1.800859	-1.383990	-2.804050
H	3.498866	-4.781950	3.046884
H	-0.014724	-2.678699	1.753011
H	2.334095	-5.433563	5.123258
H	-1.152031	-3.316882	3.825146
H	0.002924	-4.692992	5.529465

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	1.722179
Cl2	C15	1.722173
F3	C23	1.334938
O4	C16	1.423264
O4	C14	1.339291
O5	C14	1.204949
O6	C21	1.358057
O6	C24	1.371127
N7	C18	1.148103
C8	C11	1.509782
C8	C12	1.509820
C8	C9	1.497285
C8	C10	1.516317
C9	H30	1.083534
C9	C10	1.524280
C9	C13	1.467938
C10	H31	1.083953
C10	C14	1.472841
C11	H32	1.091220
C11	H34	1.089491
C11	H33	1.091471
C12	H35	1.091533
C12	H37	1.091297
C12	H36	1.087199
C13	H38	1.083426
C13	C15	1.327300
C16	C18	1.463971
C16	H39	1.094455
C16	C17	1.508773
C17	C20	1.390008
C17	C19	1.385911
C19	H40	1.083445
C19	C21	1.386861
C20	C22	1.384026
C20	H41	1.082677
C21	C23	1.387771
C22	H42	1.082163
C22	C23	1.379908
C24	C26	1.389228
C24	C25	1.388378
C25	H43	1.082861
C25	C27	1.386589
C26	H44	1.082814
C26	C28	1.388365
C27	H45	1.082364
C27	C29	1.388369
C28	H46	1.082351
C28	C29	1.387637
C29	H47	1.081881

Solvation input


CPCM Dielectric	-0.03251577Eh
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	-2149.93617358	Eh
Nuclear Repulsion	2969.88558383	Eh
Electronic Energy	-5119.82175740	Eh
One Electron Energy	-8852.73607243	Eh
Two Electron Energy	3732.91431503	Eh
Potential Energy	-4293.40772827	Eh
Kinetic Energy	2143.47155469	Eh
Virial Ratio	2.00301596
Dispersion correction	-0.025354921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89579	2.13618	-1.75961
y	11.16788	-10.33062	0.83725
z	31.99179	-30.86536	1.12642
μ [Debye]			5.72105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93617358	Eh
Final Single Point Energy	-2149.9615285
CPCM Dielectric	-0.03251577	Eh
Nuclear Repulsion	2969.88558383	Eh
Dispersion correction	-0.025354921	Eh

Report data

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