Cyphenothrin_RR_CONF113_water

Title:	Cyphenothrin_RR_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420363
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF113_water
O	-1.218780	1.939125	-0.571924
O	0.482739	0.513593	-0.846139
O	-2.054783	-3.753857	0.051680
N	-4.227293	2.353310	-1.851241
C	1.528613	2.161581	1.645449
C	2.314987	2.519955	0.421740
C	0.808427	2.559264	0.361124
C	1.523112	0.727818	2.113733
C	1.438466	3.157679	2.773498
C	3.064160	3.797076	0.315070
C	0.063257	1.557606	-0.410679
C	4.385636	3.925713	0.460728
C	5.303026	2.784034	0.771613
C	5.055432	5.258850	0.324575
C	-2.093682	0.998094	-1.187000
C	-2.446692	-0.125571	-0.242431
C	-3.282720	1.769732	-1.551747
C	-2.096053	-1.424793	-0.573492
C	-3.073566	0.154917	0.966789
C	-2.358526	-2.448857	0.327494
C	-3.350734	-0.881340	1.843109
C	-2.986566	-2.184150	1.534795
C	-0.878870	-4.068699	-0.585457
C	-0.915494	-5.139063	-1.467659
C	0.311149	-3.397843	-0.329024
C	0.252330	-5.543537	-2.098410
C	1.468097	-3.807036	-0.977309
C	1.446337	-4.876012	-1.863078
H	2.764899	1.668178	-0.079989
H	0.347031	3.540589	0.388154
H	1.713319	0.011906	1.316618
H	2.303742	0.590108	2.864086
H	0.571039	0.469681	2.581762
H	2.313649	3.076977	3.421379
H	1.381453	4.186929	2.420873
H	0.555308	2.964982	3.384956
H	2.479926	4.688908	0.107529
H	4.784132	1.838423	0.919107
H	6.036240	2.646047	-0.027220
H	5.875276	2.992499	1.679103
H	5.579690	5.528195	1.245047
H	5.811071	5.239364	-0.465010
H	4.347343	6.054342	0.093797
H	-1.665237	0.602105	-2.112823
H	-1.615932	-1.629522	-1.522499
H	-3.347857	1.170169	1.225406
H	-3.843711	-0.675053	2.783436
H	-3.189969	-2.991241	2.226665
H	-1.849771	-5.653701	-1.653300
H	0.348489	-2.568648	0.366615
H	0.222351	-6.380539	-2.783602
H	2.394757	-3.283869	-0.781062
H	2.353491	-5.188696	-2.362367

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	C11	1.347285
O1	C15	1.424539
O2	C11	1.206463
O3	C20	1.367976
O3	C23	1.373987
N4	C17	1.149990
C5	C6	1.498092
C5	C8	1.508309
C5	C7	1.525225
C5	C9	1.507592
C6	C7	1.508291
C6	H29	1.086129
C6	C10	1.484479
C7	C11	1.467746
C7	H30	1.084719
C8	H31	1.088164
C8	H33	1.091847
C8	H32	1.091502
C9	H36	1.091321
C9	H34	1.091883
C9	H35	1.089473
C10	C12	1.335688
C10	H37	1.086171
C12	C13	1.497226
C12	C14	1.498138
C13	H39	1.093059
C13	H40	1.092916
C13	H38	1.088662
C14	H42	1.093076
C14	H43	1.089705
C14	H41	1.093006
C15	H44	1.094313
C15	C17	1.463652
C15	C16	1.509785
C16	C19	1.390632
C16	C18	1.385831
C18	C20	1.389019
C18	H45	1.083072
C19	C21	1.385131
C19	H46	1.082984
C20	C22	1.386391
C21	H47	1.081571
C21	C22	1.387440
C22	H48	1.082337
C23	C24	1.387552
C23	C25	1.389946
C24	H49	1.082676
C24	C26	1.387537
C25	H50	1.082992
C25	C27	1.387891
C26	H51	1.082109
C26	C28	1.388029
C27	C28	1.388442
C27	H52	1.082088
C28	H53	1.081660

Solvation input


CPCM Dielectric	-0.03477723Eh
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	-1210.09273941	Eh
Nuclear Repulsion	2487.53696060	Eh
Electronic Energy	-3697.62970001	Eh
One Electron Energy	-6586.49984600	Eh
Two Electron Energy	2888.87014599	Eh
Potential Energy	-2414.79204913	Eh
Kinetic Energy	1204.69930972	Eh
Virial Ratio	2.00447699
Dispersion correction	-0.026509215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.40643	-32.43104	1.97539
y	17.66888	-17.70173	-0.03285
z	14.35962	-13.10704	1.25257
μ [Debye]			5.94595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09273941	Eh
Final Single Point Energy	-1210.11924863
CPCM Dielectric	-0.03477723	Eh
Nuclear Repulsion	2487.5369606	Eh
Dispersion correction	-0.026509215	Eh

Report data

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