Cyphenothrin_RR_CONF66_water

Title:	Cyphenothrin_RR_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458911
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF66_water
O	-0.721402	0.936610	1.235503
O	-0.696549	2.052534	-0.701719
O	-1.825917	-3.498992	-0.987945
N	-2.930623	0.435675	3.634206
C	2.327934	1.269865	-0.781331
C	2.242397	2.599192	-0.120797
C	1.363339	1.462173	0.381641
C	1.818759	1.123491	-2.194277
C	3.499415	0.368858	-0.472427
C	3.330299	3.128121	0.742160
C	-0.088592	1.536278	0.203523
C	3.156600	3.801170	1.882368
C	1.814006	4.098451	2.474945
C	4.324805	4.309029	2.671025
C	-2.135330	0.904496	1.187618
C	-2.677675	-0.172135	0.271994
C	-2.559310	0.635078	2.564011
C	-1.948974	-1.331821	0.050545
C	-3.935562	-0.006032	-0.291810
C	-2.490024	-2.323899	-0.756456
C	-4.470620	-1.018606	-1.073940
C	-3.751330	-2.178661	-1.316161
C	-0.463960	-3.453337	-1.189235
C	0.085996	-2.623916	-2.158060
C	0.334971	-4.295581	-0.432221
C	1.457017	-2.648627	-2.367086
C	1.706099	-4.310684	-0.653449
C	2.271691	-3.485963	-1.615501
H	1.696665	3.346271	-0.693218
H	1.675871	1.006051	1.313519
H	1.111071	1.898810	-2.477254
H	2.660993	1.186174	-2.885771
H	1.341329	0.155482	-2.348032
H	3.833845	0.457944	0.560965
H	3.231400	-0.675172	-0.645491
H	4.346288	0.604056	-1.119722
H	4.344748	2.965739	0.387921
H	1.697965	3.594795	3.438273
H	1.714139	5.167978	2.674777
H	0.982893	3.800654	1.838820
H	4.281160	5.395532	2.779065
H	4.319454	3.898060	3.683746
H	5.277129	4.053332	2.207180
H	-2.550890	1.878320	0.906468
H	-0.973906	-1.469757	0.501360
H	-4.494039	0.905558	-0.120026
H	-5.450584	-0.897805	-1.515664
H	-4.162722	-2.964823	-1.936005
H	-0.545554	-1.971933	-2.749066
H	-0.110727	-4.934401	0.319452
H	1.889680	-2.009756	-3.125689
H	2.332727	-4.966244	-0.063294
H	3.340183	-3.496939	-1.783943

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.415103
O1	C11	1.350938
O2	C11	1.206480
O3	C20	1.369478
O3	C23	1.377508
N4	C17	1.150197
C5	C7	1.523132
C5	C6	1.486853
C5	C9	1.509835
C5	C8	1.509007
C6	C7	1.522498
C6	C10	1.485931
C6	H29	1.087941
C7	H30	1.083568
C7	C11	1.464692
C8	H32	1.091536
C8	H31	1.087206
C8	H33	1.090239
C9	H36	1.091560
C9	H35	1.091688
C9	H34	1.089807
C10	H37	1.086720
C10	C12	1.335380
C12	C13	1.497358
C12	C14	1.498200
C13	H39	1.092609
C13	H38	1.093223
C13	H40	1.088158
C14	H41	1.092733
C14	H42	1.092945
C14	H43	1.089704
C15	C16	1.513816
C15	H44	1.095476
C15	C17	1.465197
C16	C19	1.388433
C16	C18	1.387414
C18	H45	1.083060
C18	C20	1.388598
C19	H46	1.082775
C19	C21	1.386838
C20	C22	1.387536
C21	C22	1.386282
C21	H47	1.081685
C22	H48	1.082359
C23	C24	1.388889
C23	C25	1.385906
C24	H49	1.083155
C24	C26	1.387084
C25	H50	1.082474
C25	C27	1.388943
C26	C28	1.389138
C26	H51	1.082050
C27	H52	1.081991
C27	C28	1.387661
C28	H53	1.081743

Solvation input


CPCM Dielectric	-0.03531017Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09139908	Eh
Nuclear Repulsion	2557.18555323	Eh
Electronic Energy	-3767.27695231	Eh
One Electron Energy	-6725.60553679	Eh
Two Electron Energy	2958.32858448	Eh
Potential Energy	-2414.78998814	Eh
Kinetic Energy	1204.69858906	Eh
Virial Ratio	2.00447648
Dispersion correction	-0.028666709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.65350	-28.03819	1.61531
y	16.90142	-16.51772	0.38369
z	-1.21336	0.10509	-1.10827
μ [Debye]			5.07386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09139908	Eh
Final Single Point Energy	-1210.12006579
CPCM Dielectric	-0.03531017	Eh
Nuclear Repulsion	2557.18555323	Eh
Dispersion correction	-0.028666709	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License