Cyphenothrin_RR_CONF33_water

Title:	Cyphenothrin_RR_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458881
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_CONF33_water
O	-0.787790	0.802996	1.398118
O	-0.714452	1.989250	-0.493683
O	-1.910127	-3.354075	-1.394084
N	-3.043146	-0.040445	3.641967
C	2.265814	0.954339	-0.500789
C	2.227796	2.382887	-0.066776
C	1.319349	1.368534	0.618031
C	1.724475	0.601303	-1.864278
C	3.403649	0.055696	-0.078206
C	3.308634	3.025586	0.706316
C	-0.130071	1.446490	0.411656
C	3.492655	4.340772	0.868298
C	2.604680	5.409784	0.307332
C	4.649236	4.855928	1.671739
C	-2.200963	0.771673	1.303418
C	-2.719986	-0.170465	0.238043
C	-2.657217	0.317574	2.618864
C	-2.005676	-1.319989	-0.080819
C	-3.937617	0.105078	-0.363213
C	-2.529666	-2.197350	-1.020511
C	-4.451419	-0.789389	-1.293149
C	-3.755434	-1.937239	-1.626662
C	-0.605445	-3.569042	-0.996433
C	-0.352880	-4.257113	0.179851
C	0.427527	-3.120641	-1.804852
C	0.963411	-4.501885	0.547909
C	1.739611	-3.373524	-1.427760
C	2.010129	-4.060603	-0.251545
H	1.698080	3.033216	-0.754490
H	1.617204	1.043652	1.608166
H	2.547779	0.555005	-2.579045
H	1.246999	-0.379706	-1.852962
H	1.006713	1.324038	-2.245324
H	3.100080	-0.990488	-0.149989
H	4.264652	0.195271	-0.734043
H	3.729678	0.229432	0.946028
H	4.015250	2.359311	1.191925
H	3.175117	6.090617	-0.329742
H	1.767476	5.031317	-0.275647
H	2.193317	6.020251	1.115631
H	5.269069	4.050709	2.065596
H	5.285895	5.507404	1.067502
H	4.303087	5.460099	2.514374
H	-2.612065	1.774879	1.146240
H	-1.059021	-1.526339	0.402139
H	-4.481439	1.006168	-0.109133
H	-5.400947	-0.585300	-1.769819
H	-4.153123	-2.630555	-2.356718
H	-1.173288	-4.597116	0.799293
H	0.209419	-2.586887	-2.721560
H	1.169030	-5.037871	1.465075
H	2.550806	-3.029952	-2.056444
H	3.034057	-4.253621	0.039686

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	1.348994
O1	C15	1.416689
O2	C11	1.206536
O3	C23	1.380772
O3	C20	1.364331
N4	C17	1.150591
C5	C8	1.508902
C5	C7	1.522863
C5	C9	1.510233
C5	C6	1.493507
C6	H29	1.084655
C6	C10	1.476125
C6	C7	1.524188
C7	H30	1.083805
C7	C11	1.466113
C8	H32	1.091096
C8	H31	1.091268
C8	H33	1.087531
C9	H34	1.091700
C9	H36	1.088822
C9	H35	1.091297
C10	H37	1.085838
C10	C12	1.337840
C12	C14	1.499528
C12	C13	1.498656
C13	H38	1.093067
C13	H39	1.088123
C13	H40	1.093269
C14	H42	1.093096
C14	H41	1.089814
C14	H43	1.093104
C15	H44	1.095505
C15	C17	1.464504
C15	C16	1.513946
C16	C19	1.385662
C16	C18	1.390438
C18	H45	1.082582
C18	C20	1.388290
C19	C21	1.388829
C19	H46	1.082711
C20	C22	1.391971
C21	H47	1.081883
C21	C22	1.383180
C22	H48	1.082509
C23	C24	1.385956
C23	C25	1.386231
C24	C26	1.388525
C24	H49	1.082765
C25	H50	1.082967
C25	C27	1.388421
C26	H51	1.082014
C26	C28	1.389055
C27	C28	1.388791
C27	H52	1.082277
C28	H53	1.081896

Solvation input


CPCM Dielectric	-0.03641567Eh
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	-1210.09326060	Eh
Nuclear Repulsion	2541.40820420	Eh
Electronic Energy	-3751.50146480	Eh
One Electron Energy	-6694.20705067	Eh
Two Electron Energy	2942.70558587	Eh
Potential Energy	-2414.77265152	Eh
Kinetic Energy	1204.67939092	Eh
Virial Ratio	2.00449403
Dispersion correction	-0.027862106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.56011	-29.75962	1.80049
y	19.14969	-18.77950	0.37019
z	-4.38583	3.42879	-0.95703
μ [Debye]			5.26754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0932606	Eh
Final Single Point Energy	-1210.12112271
CPCM Dielectric	-0.03641567	Eh
Nuclear Repulsion	2541.4082042	Eh
Dispersion correction	-0.027862106	Eh

Report data

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