Cyphenothrin_RR_CONF30_water

Title:	Cyphenothrin_RR_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458876
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF30_water
O	-0.863924	1.112267	1.139287
O	-0.636679	2.195288	-0.805704
O	-1.625716	-3.137836	-1.526264
N	-3.279109	0.846953	3.366280
C	2.231049	0.852561	-0.589640
C	2.329900	2.315533	-0.337361
C	1.301458	1.506854	0.430681
C	1.689657	0.371925	-1.912913
C	3.258931	-0.080068	0.002282
C	3.475032	2.925466	0.387728
C	-0.127024	1.668995	0.152311
C	3.409035	4.056065	1.095578
C	2.147578	4.841619	1.274287
C	4.614547	4.620372	1.782057
C	-2.266552	1.096290	0.968498
C	-2.755390	-0.047308	0.097915
C	-2.818115	0.952622	2.317984
C	-1.895654	-1.063320	-0.295793
C	-4.095215	-0.066603	-0.266218
C	-2.396077	-2.112792	-1.058679
C	-4.578003	-1.123266	-1.023419
C	-3.737553	-2.150093	-1.419414
C	-0.360192	-3.360635	-1.032256
C	0.681370	-3.416900	-1.945936
C	-0.139267	-3.590324	0.319613
C	1.963433	-3.707080	-1.498490
C	1.149457	-3.862291	0.755400
C	2.203006	-3.923195	-0.148682
H	1.895783	2.934171	-1.119543
H	1.534791	1.280146	1.464422
H	1.141840	-0.565729	-1.796576
H	1.033182	1.091660	-2.397311
H	2.520412	0.182100	-2.595494
H	2.839399	-1.082062	0.113021
H	4.129283	-0.157596	-0.652966
H	3.606326	0.242857	0.983693
H	4.432277	2.418252	0.308952
H	1.295247	4.418054	0.744861
H	1.884732	4.908732	2.333725
H	2.281584	5.869409	0.926761
H	5.505474	4.015646	1.613822
H	4.823431	5.635772	1.435980
H	4.451552	4.690195	2.860677
H	-2.634196	2.048428	0.570691
H	-0.852047	-1.046235	-0.011701
H	-4.758738	0.732302	0.041516
H	-5.621091	-1.149069	-1.309523
H	-4.114587	-2.974262	-2.011547
H	0.489849	-3.240801	-2.996991
H	-0.959288	-3.557800	1.026480
H	2.777181	-3.754697	-2.210540
H	1.326821	-4.034632	1.808921
H	3.204446	-4.139967	0.198334

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	1.351699
O1	C15	1.413078
O2	C11	1.206037
O3	C20	1.364847
O3	C23	1.376675
N4	C17	1.150046
C5	C7	1.527512
C5	C8	1.508366
C5	C9	1.508877
C5	C6	1.487852
C6	C7	1.517084
C6	H29	1.087648
C6	C10	1.486304
C7	H30	1.083726
C7	C11	1.464357
C8	H33	1.091835
C8	H32	1.087943
C8	H31	1.092169
C9	H36	1.090014
C9	H34	1.091908
C9	H35	1.092187
C10	C12	1.335538
C10	H37	1.086181
C12	C13	1.496765
C12	C14	1.497650
C13	H38	1.089113
C13	H39	1.093618
C13	H40	1.093199
C14	H42	1.092904
C14	H41	1.089838
C14	H43	1.093098
C15	H44	1.095436
C15	C17	1.464915
C15	C16	1.518122
C16	C19	1.388559
C16	C18	1.387960
C18	H45	1.081719
C18	C20	1.390615
C19	H46	1.083149
C19	C21	1.386713
C20	C22	1.389633
C21	C22	1.384753
C21	H47	1.081921
C22	H48	1.082604
C23	C25	1.388926
C23	C24	1.386661
C24	H49	1.082778
C24	C26	1.388560
C25	C27	1.387330
C25	H50	1.083122
C26	C28	1.387834
C26	H51	1.082344
C27	C28	1.389618
C27	H52	1.082158
C28	H53	1.081800

Solvation input


CPCM Dielectric	-0.03434839Eh
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	-1210.09175592	Eh
Nuclear Repulsion	2564.04199836	Eh
Electronic Energy	-3774.13375428	Eh
One Electron Energy	-6739.19477689	Eh
Two Electron Energy	2965.06102261	Eh
Potential Energy	-2414.76268460	Eh
Kinetic Energy	1204.67092868	Eh
Virial Ratio	2.00449984
Dispersion correction	-0.029274694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.17493	-28.47234	1.70260
y	14.49284	-14.61893	-0.12609
z	-0.88084	0.19557	-0.68527
μ [Debye]			4.67603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09175592	Eh
Final Single Point Energy	-1210.12103062
CPCM Dielectric	-0.03434839	Eh
Nuclear Repulsion	2564.04199836	Eh
Dispersion correction	-0.029274694	Eh

Report data

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