Cyphenothrin_RR_CONF38_water

Title:	Cyphenothrin_RR_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420293
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_CONF38_water
O	-1.266202	1.533845	-1.312163
O	-1.297300	2.108948	0.841941
O	-0.969945	-3.371781	0.008001
N	-4.233847	3.012309	-0.538137
C	1.504451	3.362757	0.207019
C	1.693422	2.021594	0.833224
C	0.766820	2.166272	-0.375270
C	0.763326	4.423549	0.983309
C	2.580567	3.942454	-0.679780
C	2.936894	1.238601	0.711200
C	-0.668196	1.954543	-0.176418
C	3.345009	0.265842	1.534614
C	2.575719	-0.245390	2.713461
C	4.657698	-0.422558	1.311125
C	-2.605759	1.074238	-1.196230
C	-2.703400	-0.151339	-0.311855
C	-3.499228	2.163864	-0.789769
C	-1.825638	-1.191407	-0.598077
C	-3.594558	-0.254310	0.744727
C	-1.807115	-2.312990	0.216665
C	-3.595922	-1.405024	1.522647
C	-2.697710	-2.428419	1.278077
C	0.231536	-3.211843	-0.640929
C	1.089261	-2.150430	-0.374654
C	0.587951	-4.203899	-1.542952
C	2.304081	-2.084393	-1.042162
C	1.815810	-4.134454	-2.186324
C	2.674319	-3.071147	-1.946085
H	1.153979	1.897824	1.765739
H	1.151782	1.805900	-1.321972
H	0.083256	4.019261	1.729244
H	1.485052	5.050820	1.509624
H	0.192954	5.071676	0.315528
H	3.370257	4.392467	-0.075249
H	3.040082	3.205405	-1.336848
H	2.161653	4.726215	-1.313072
H	3.582055	1.488084	-0.125481
H	2.422246	-1.323564	2.620040
H	3.140172	-0.095687	3.637387
H	1.598411	0.215329	2.841752
H	5.310835	-0.306703	2.180121
H	4.517849	-1.498019	1.172940
H	5.184896	-0.034205	0.439943
H	-2.891757	0.810652	-2.217759
H	-1.154295	-1.114202	-1.443761
H	-4.281756	0.547956	0.979146
H	-4.290176	-1.493066	2.347410
H	-2.685340	-3.313123	1.901562
H	0.821259	-1.375893	0.334456
H	-0.089282	-5.026406	-1.734747
H	2.964801	-1.249975	-0.848518
H	2.093748	-4.912174	-2.885392
H	3.625838	-3.010901	-2.457004

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	1.350746
O1	C15	1.420948
O2	C11	1.206925
O3	C20	1.365808
O3	C23	1.374863
N4	C17	1.150149
C5	C6	1.492167
C5	C9	1.510128
C5	C8	1.509030
C5	C7	1.521426
C6	C10	1.474514
C6	H29	1.084390
C6	C7	1.529700
C7	C11	1.464118
C7	H30	1.083655
C8	H31	1.087365
C8	H33	1.091478
C8	H32	1.091497
C9	H35	1.089098
C9	H36	1.091251
C9	H34	1.091595
C10	C12	1.338218
C10	H37	1.085592
C12	C13	1.497613
C12	C14	1.498998
C13	H40	1.088049
C13	H39	1.093004
C13	H38	1.093042
C14	H43	1.089823
C14	H42	1.093284
C14	H41	1.093236
C15	C16	1.514494
C15	C17	1.466555
C15	H44	1.093066
C16	C18	1.390730
C16	C19	1.386049
C18	C20	1.386397
C18	H45	1.082517
C19	C21	1.388994
C19	H46	1.082046
C20	C22	1.390352
C21	C22	1.383451
C21	H47	1.081653
C22	H48	1.082399
C23	C24	1.390393
C23	C25	1.387390
C24	C26	1.387701
C24	H49	1.083776
C25	H50	1.082565
C25	C27	1.387944
C26	C28	1.388465
C26	H51	1.081805
C27	C28	1.387579
C27	H52	1.082032
C28	H53	1.081691

Solvation input


CPCM Dielectric	-0.03685440Eh
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	-1210.09219544	Eh
Nuclear Repulsion	2604.76854619	Eh
Electronic Energy	-3814.86074163	Eh
One Electron Energy	-6820.84830483	Eh
Two Electron Energy	3005.98756321	Eh
Potential Energy	-2414.78682594	Eh
Kinetic Energy	1204.69463050	Eh
Virial Ratio	2.00448044
Dispersion correction	-0.029700826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.71378	-28.34701	2.36678
y	8.02567	-9.31533	-1.28966
z	7.79176	-8.78032	-0.98857
μ [Debye]			7.29728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09219544	Eh
Final Single Point Energy	-1210.12189627
CPCM Dielectric	-0.0368544	Eh
Nuclear Repulsion	2604.76854619	Eh
Dispersion correction	-0.029700826	Eh

Report data

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