Cyphenothrin_RS_CONF21_water

Title:	Cyphenothrin_RS_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459047
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF21_water
O	-3.149049	3.173424	-1.135083
O	-1.199115	-1.636616	0.259101
O	-2.544327	-0.172810	1.278553
O	3.313221	1.028868	-0.032206
N	0.880459	-3.999843	1.244030
C	-3.395932	0.732582	-1.475677
C	-4.291123	-0.441845	-1.299218
C	-2.795757	-0.608863	-1.066981
C	-3.389354	1.899652	-0.539470
C	-2.176779	2.655455	-0.221027
C	-5.276929	-0.522234	-0.160853
C	-4.801377	-1.105129	-2.556911
C	-2.215510	-0.752473	0.272150
C	-2.088203	3.372761	1.098284
C	-0.849211	2.288525	-0.824948
C	-0.448879	-1.761033	1.464514
C	0.494294	-0.597392	1.655032
C	0.291258	-3.015534	1.323701
C	1.490294	-0.368841	0.711784
C	0.330453	0.258942	2.734118
C	2.337525	0.717285	0.872934
C	1.175285	1.351690	2.870829
C	2.183196	1.582186	1.949386
C	4.009880	0.035234	-0.676553
C	4.457910	-1.102301	-0.016108
C	4.311568	0.246208	-2.014028
C	5.207057	-2.037398	-0.715715
C	5.074738	-0.690985	-2.696278
C	5.519357	-1.838438	-2.054260
H	-3.163730	0.997797	-2.502094
H	-2.260429	-1.142289	-1.842784
H	-4.185976	1.915950	0.201918
H	-4.950989	-0.042241	0.757282
H	-6.213895	-0.049707	-0.460625
H	-5.495775	-1.565306	0.072327
H	-5.022256	-2.158872	-2.379393
H	-4.079160	-1.046014	-3.371678
H	-5.721516	-0.622738	-2.891222
H	-3.073308	3.591668	1.510904
H	-1.542709	4.312861	0.995845
H	-1.549834	2.758618	1.821832
H	-0.246070	3.184258	-0.985872
H	-0.945043	1.771076	-1.778528
H	-0.291698	1.642681	-0.144999
H	-1.104855	-1.867362	2.333858
H	1.600731	-1.029944	-0.140215
H	-0.449460	0.077201	3.461504
H	1.052533	2.026247	3.707255
H	2.847717	2.429545	2.059308
H	4.235256	-1.261992	1.031313
H	3.956946	1.138702	-2.513724
H	5.556200	-2.923989	-0.202969
H	5.312958	-0.523976	-3.738491
H	6.108094	-2.570288	-2.590693

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	C10	1.431468
O1	C9	1.426533
O2	C13	1.347196
O2	C16	1.425256
O3	C13	1.207053
O4	C21	1.366874
O4	C24	1.373982
N5	C18	1.149943
C6	H30	1.085260
C6	C9	1.496188
C6	C8	1.525358
C6	C7	1.487207
C7	C8	1.522481
C7	C12	1.510661
C7	C11	1.508029
C8	C13	1.466486
C8	H31	1.083046
C9	C10	1.463893
C9	H32	1.088360
C10	C14	1.504312
C10	C15	1.503927
C11	H34	1.091353
C11	H35	1.090993
C11	H33	1.086095
C12	H38	1.091385
C12	H36	1.091180
C12	H37	1.090384
C14	H40	1.091717
C14	H41	1.091116
C14	H39	1.090233
C15	H43	1.089152
C15	H44	1.090993
C15	H42	1.091794
C16	C17	1.509945
C16	C18	1.463354
C16	H45	1.094244
C17	C19	1.390672
C17	C20	1.387292
C19	C21	1.386881
C19	H46	1.084046
C20	H47	1.081843
C20	C22	1.387995
C21	C23	1.389468
C22	C23	1.384944
C22	H48	1.081528
C23	H49	1.082446
C24	C26	1.387215
C24	C25	1.389570
C25	H50	1.082667
C25	C27	1.387472
C26	H51	1.082589
C26	C28	1.387885
C27	C29	1.388819
C27	H52	1.082060
C28	C29	1.387992
C28	H53	1.082058
C29	H54	1.081654

Solvation input


CPCM Dielectric	-0.04038081Eh
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	-1285.31819328	Eh
Nuclear Repulsion	2764.34164594	Eh
Electronic Energy	-4049.65983922	Eh
One Electron Energy	-7242.77277394	Eh
Two Electron Energy	3193.11293472	Eh
Potential Energy	-2564.97954313	Eh
Kinetic Energy	1279.66134985	Eh
Virial Ratio	2.00442058
Dispersion correction	-0.031076687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.29195	17.96093	-0.33102
y	8.79954	-8.70702	0.09252
z	-7.06640	7.11067	0.04426
μ [Debye]			0.88085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31819328	Eh
Final Single Point Energy	-1285.34926997
CPCM Dielectric	-0.04038081	Eh
Nuclear Repulsion	2764.34164594	Eh
Dispersion correction	-0.031076687	Eh

Report data

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