Cyphenothrin_RR_CONF399_water

Title:	Cyphenothrin_RR_CONF399_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413470
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_CONF399_water
O	-1.128253	2.080721	0.291846
O	0.654880	1.626214	-0.976405
O	-0.931750	-3.451213	-1.750403
N	-4.373630	1.516177	0.190020
C	2.062302	2.772070	1.634817
C	2.193765	3.737973	0.496617
C	0.831025	3.187901	0.837301
C	2.638985	1.387033	1.479300
C	2.127828	3.292968	3.048477
C	2.455662	5.181160	0.714512
C	0.164451	2.233143	-0.056737
C	3.615251	5.800442	0.476718
C	4.843957	5.111435	-0.032034
C	3.771297	7.270618	0.720527
C	-1.867033	1.105130	-0.426693
C	-1.483066	-0.308013	-0.050404
C	-3.266466	1.353036	-0.075241
C	-1.385849	-1.265240	-1.046922
C	-1.261841	-0.645403	1.279970
C	-1.057351	-2.572342	-0.712033
C	-0.925506	-1.951864	1.596248
C	-0.817968	-2.922765	0.610358
C	-1.175768	-4.789698	-1.543041
C	-2.368898	-5.225396	-0.980994
C	-0.216873	-5.693339	-1.972246
C	-2.593343	-6.587411	-0.846855
C	-0.459437	-7.054378	-1.841532
C	-1.642733	-7.505956	-1.274787
H	2.641957	3.309593	-0.394933
H	0.156924	3.852913	1.366248
H	3.648171	1.366638	1.894573
H	2.045413	0.648102	2.021573
H	2.711997	1.066925	0.442037
H	3.167101	3.411370	3.361518
H	1.634859	4.257380	3.164043
H	1.653056	2.592027	3.737243
H	1.630703	5.770464	1.104733
H	4.706618	4.045703	-0.205043
H	5.183652	5.564169	-0.966885
H	5.665047	5.226641	0.680124
H	4.561189	7.464757	1.450571
H	4.064280	7.790633	-0.195138
H	2.852429	7.727103	1.087870
H	-1.772530	1.249965	-1.508072
H	-1.558822	-0.999744	-2.083110
H	-1.347834	0.095383	2.064341
H	-0.741861	-2.224250	2.626827
H	-0.545065	-3.934764	0.879534
H	-3.117640	-4.514202	-0.655029
H	0.706472	-5.336025	-2.409925
H	-3.521420	-6.930791	-0.409172
H	0.286347	-7.761672	-2.179495
H	-1.826072	-8.566872	-1.169898

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	1.347526
O1	C15	1.419110
O2	C11	1.206098
O3	C23	1.376258
O3	C20	1.366163
N4	C17	1.150126
C5	C6	1.498583
C5	C8	1.508336
C5	C9	1.508000
C5	C7	1.524792
C6	C10	1.482854
C6	C7	1.508544
C6	H29	1.085931
C7	C11	1.468056
C7	H30	1.084637
C8	H31	1.091478
C8	H32	1.091974
C8	H33	1.087986
C9	H34	1.091834
C9	H36	1.091387
C9	H35	1.089249
C10	H37	1.086328
C10	C12	1.335928
C12	C13	1.497758
C12	C14	1.498403
C13	H39	1.092844
C13	H40	1.092991
C13	H38	1.088384
C14	H43	1.089788
C14	H41	1.092970
C14	H42	1.093022
C15	H44	1.095120
C15	C17	1.464032
C15	C16	1.511951
C16	C18	1.385201
C16	C19	1.390204
C18	H45	1.083556
C18	C20	1.388732
C19	H46	1.082311
C19	C21	1.385638
C20	C22	1.388819
C21	H47	1.081671
C21	C22	1.387873
C22	H48	1.082162
C23	C24	1.388988
C23	C25	1.385736
C24	C26	1.386886
C24	H49	1.082896
C25	C27	1.388651
C25	H50	1.082498
C26	H51	1.082037
C26	C28	1.389428
C27	C28	1.387556
C27	H52	1.081979
C28	H53	1.081738

Solvation input


CPCM Dielectric	-0.03650241Eh
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	-1210.09312129	Eh
Nuclear Repulsion	2400.09096209	Eh
Electronic Energy	-3610.18408338	Eh
One Electron Energy	-6411.75520942	Eh
Two Electron Energy	2801.57112604	Eh
Potential Energy	-2414.79037435	Eh
Kinetic Energy	1204.69725305	Eh
Virial Ratio	2.00447902
Dispersion correction	-0.025169759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.82953	-29.00963	1.81990
y	23.52789	-23.95864	-0.43075
z	12.69929	-11.65582	1.04347
μ [Debye]			5.44349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09312129	Eh
Final Single Point Energy	-1210.11829105
CPCM Dielectric	-0.03650241	Eh
Nuclear Repulsion	2400.09096209	Eh
Dispersion correction	-0.025169759	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License