Cyphenothrin_RS_CONF42_water

Title:	Cyphenothrin_RS_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413298
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF42_water
O	-2.240582	3.448932	-0.092917
O	-1.811043	-1.904345	-0.202283
O	-2.536894	-0.445291	1.327618
O	3.316784	-1.121842	-0.669524
N	-0.686470	-5.005301	-0.077466
C	-3.278758	1.376133	-0.961907
C	-4.473708	0.490314	-0.939592
C	-3.086160	-0.135683	-0.985318
C	-2.852574	2.197367	0.213961
C	-1.448409	2.443195	0.546186
C	-5.347509	0.371636	0.283969
C	-5.254871	0.363233	-2.225978
C	-2.484175	-0.799491	0.175251
C	-1.073674	2.733563	1.973590
C	-0.335935	1.868324	-0.286946
C	-1.069811	-2.578545	0.812386
C	0.240242	-1.882268	1.088925
C	-0.859597	-3.932132	0.297289
C	1.197054	-1.789873	0.083929
C	0.456465	-1.281624	2.320383
C	2.379766	-1.110975	0.327805
C	1.642685	-0.596751	2.546576
C	2.610515	-0.508070	1.559595
C	4.083686	-0.005984	-0.905341
C	3.540139	1.271965	-0.909478
C	5.422749	-0.209928	-1.203961
C	4.356509	2.353112	-1.208695
C	6.225103	0.880324	-1.510881
C	5.699352	2.164807	-1.508393
H	-3.053796	1.838885	-1.917432
H	-2.799221	-0.561303	-1.939060
H	-3.567523	2.258023	1.032701
H	-6.120045	1.141648	0.251494
H	-5.850538	-0.596344	0.293023
H	-4.823112	0.477770	1.229192
H	-4.613373	0.449254	-3.103235
H	-6.011255	1.147680	-2.287631
H	-5.767335	-0.598749	-2.277261
H	-1.914392	3.127647	2.544853
H	-0.257318	3.456560	2.022346
H	-0.732663	1.820746	2.464136
H	-0.636320	1.654896	-1.311816
H	0.030534	0.941964	0.158454
H	0.503417	2.565994	-0.320898
H	-1.651906	-2.673158	1.734156
H	1.036455	-2.248278	-0.885401
H	-0.290557	-1.349518	3.100175
H	1.820061	-0.131084	3.506557
H	3.536887	0.016174	1.756306
H	2.492105	1.429157	-0.688621
H	5.831404	-1.212274	-1.200696
H	3.933532	3.348968	-1.211237
H	7.269318	0.720637	-1.745067
H	6.329048	3.012173	-1.743698

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	C9	1.426577
O1	C10	1.430908
O2	C13	1.347717
O2	C16	1.426017
O3	C13	1.206726
O4	C21	1.368498
O4	C24	1.374368
N5	C18	1.149829
C6	H30	1.085254
C6	C7	1.487642
C6	C9	1.496236
C6	C8	1.524214
C7	C8	1.522909
C7	C12	1.510349
C7	C11	1.508216
C8	C13	1.466270
C8	H31	1.083102
C9	C10	1.463723
C9	H32	1.088653
C10	C14	1.504069
C10	C15	1.504056
C11	H34	1.090920
C11	H33	1.091231
C11	H35	1.086141
C12	H36	1.090183
C12	H38	1.091173
C12	H37	1.091455
C14	H41	1.090944
C14	H39	1.090161
C14	H40	1.091576
C15	H42	1.089101
C15	H43	1.091249
C15	H44	1.091974
C16	H45	1.094279
C16	C18	1.463459
C16	C17	1.509144
C17	C20	1.387088
C17	C19	1.390699
C19	C21	1.385347
C19	H46	1.084218
C20	C22	1.388284
C20	H47	1.082001
C21	C23	1.390700
C22	H48	1.081606
C22	C23	1.385168
C23	H49	1.082447
C24	C26	1.387032
C24	C25	1.388746
C25	H50	1.082526
C25	C27	1.387397
C26	H51	1.082454
C26	C28	1.388028
C27	H52	1.081964
C27	C29	1.388706
C28	H53	1.082002
C28	C29	1.387918
C29	H54	1.081626

Solvation input


CPCM Dielectric	-0.04097841Eh
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	-1285.31860798	Eh
Nuclear Repulsion	2755.68759954	Eh
Electronic Energy	-4041.00620752	Eh
One Electron Energy	-7225.02866862	Eh
Two Electron Energy	3184.02246110	Eh
Potential Energy	-2564.98176379	Eh
Kinetic Energy	1279.66315581	Eh
Virial Ratio	2.00441949
Dispersion correction	-0.031419344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.30126	14.29248	-0.00878
y	19.13366	-17.86577	1.26789
z	-0.45077	0.92110	0.47033
μ [Debye]			3.43739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31860798	Eh
Final Single Point Energy	-1285.35002732
CPCM Dielectric	-0.04097841	Eh
Nuclear Repulsion	2755.68759954	Eh
Dispersion correction	-0.031419344	Eh

Report data

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