Cyphenothrin_RR_CONF394_water

Title:	Cyphenothrin_RR_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458891
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_CONF394_water
O	-1.069292	2.042887	0.335145
O	0.715882	1.626645	-0.942840
O	-0.951742	-3.492954	-1.754624
N	-4.314014	1.450729	0.202733
C	2.150376	2.767949	1.642707
C	2.212899	3.772477	0.532526
C	0.880605	3.158989	0.896266
C	2.771504	1.409732	1.428622
C	2.238988	3.244409	3.070928
C	2.415472	5.217769	0.787541
C	0.223044	2.210177	-0.009412
C	3.489239	5.930836	0.435722
C	4.685003	5.363622	-0.264549
C	3.571569	7.396847	0.735797
C	-1.798508	1.072345	-0.398846
C	-1.408040	-0.342980	-0.035774
C	-3.202025	1.304742	-0.052271
C	-1.359623	-1.301520	-1.035354
C	-1.135762	-0.682611	1.284111
C	-1.027129	-2.610539	-0.713797
C	-0.792764	-1.991138	1.586086
C	-0.731563	-2.962091	0.596896
C	-1.237824	-4.822277	-1.546873
C	-2.395325	-5.221826	-0.890919
C	-0.357528	-5.755130	-2.072324
C	-2.660291	-6.576615	-0.756238
C	-0.641585	-7.107810	-1.940176
C	-1.787292	-7.523661	-1.276854
H	2.648565	3.389435	-0.385017
H	0.199616	3.784527	1.463014
H	2.214005	0.634118	1.957943
H	2.834123	1.125091	0.380426
H	3.788926	1.411228	1.823992
H	3.283354	3.378995	3.359758
H	1.725399	4.191324	3.232643
H	1.800972	2.509165	3.748160
H	1.612960	5.730640	1.309996
H	4.624943	4.289903	-0.432149
H	4.833798	5.848418	-1.233044
H	5.590797	5.556816	0.315885
H	2.679540	7.764377	1.242587
H	4.435912	7.620164	1.366257
H	3.702083	7.977238	-0.181292
H	-1.698545	1.228837	-1.478241
H	-1.574106	-1.034936	-2.063466
H	-1.185087	0.057476	2.072109
H	-0.567334	-2.264468	2.608077
H	-0.452265	-3.975532	0.853764
H	-3.085922	-4.489740	-0.491442
H	0.537336	-5.426043	-2.584919
H	-3.560211	-6.891271	-0.244399
H	0.042903	-7.837110	-2.352785
H	-2.002116	-8.578367	-1.169488

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	C15	1.418609
O1	C11	1.347901
O2	C11	1.206104
O3	C20	1.366624
O3	C23	1.375537
N4	C17	1.150156
C5	C6	1.498495
C5	C8	1.508770
C5	C9	1.508205
C5	C7	1.523944
C6	C10	1.481532
C6	C7	1.511186
C6	H29	1.085546
C7	H30	1.084549
C7	C11	1.467271
C8	H33	1.091543
C8	H31	1.092045
C8	H32	1.087960
C9	H34	1.091896
C9	H36	1.091368
C9	H35	1.089300
C10	H37	1.086288
C10	C12	1.336120
C12	C14	1.498670
C12	C13	1.497319
C13	H39	1.093229
C13	H40	1.093019
C13	H38	1.088379
C14	H41	1.089784
C14	H42	1.092904
C14	H43	1.093133
C15	H44	1.095252
C15	C17	1.464234
C15	C16	1.512426
C16	C18	1.385750
C16	C19	1.389813
C18	C20	1.388338
C18	H45	1.083552
C19	H46	1.082175
C19	C21	1.386030
C20	C22	1.388836
C21	H47	1.081662
C21	C22	1.387441
C22	H48	1.082151
C23	C25	1.386086
C23	C24	1.389145
C24	C26	1.387011
C24	H49	1.082800
C25	C27	1.388486
C25	H50	1.082513
C26	H51	1.082055
C26	C28	1.389268
C27	H52	1.081965
C27	C28	1.387650
C28	H53	1.081703

Solvation input


CPCM Dielectric	-0.03662933Eh
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	-1210.09330195	Eh
Nuclear Repulsion	2396.70710127	Eh
Electronic Energy	-3606.80040322	Eh
One Electron Energy	-6404.95214274	Eh
Two Electron Energy	2798.15173952	Eh
Potential Energy	-2414.78764736	Eh
Kinetic Energy	1204.69434541	Eh
Virial Ratio	2.00448160
Dispersion correction	-0.024952499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.33985	-28.52819	1.81166
y	24.35779	-24.71778	-0.36000
z	12.12729	-11.09556	1.03173
μ [Debye]			5.37768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09330195	Eh
Final Single Point Energy	-1210.11825445
CPCM Dielectric	-0.03662933	Eh
Nuclear Repulsion	2396.70710127	Eh
Dispersion correction	-0.024952499	Eh

Report data

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