Cyphenothrin_RR_CONF217_water

Title:	Cyphenothrin_RR_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413498
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF217_water
O	-1.120089	1.863174	1.045223
O	-0.473250	2.070041	-1.084312
O	-0.843657	-3.091884	0.447110
N	-3.961901	1.561627	2.700024
C	2.253336	1.214833	0.357650
C	2.320809	2.607130	-0.172404
C	1.141694	2.211083	0.683734
C	1.999601	0.074974	-0.597787
C	3.123642	0.827786	1.527754
C	3.308232	3.594486	0.338340
C	-0.189298	2.059104	0.087939
C	3.057592	4.885850	0.569127
C	1.719801	5.522804	0.350454
C	4.123275	5.809236	1.075558
C	-2.414836	1.502419	0.594553
C	-2.454816	0.117969	-0.015150
C	-3.264150	1.544571	1.785771
C	-1.623455	-0.878754	0.478285
C	-3.321407	-0.141598	-1.065747
C	-1.662107	-2.138802	-0.096470
C	-3.363401	-1.415066	-1.615579
C	-2.537930	-2.420453	-1.138734
C	-0.188176	-3.974550	-0.376624
C	0.383479	-3.577096	-1.579522
C	-0.068978	-5.282589	0.070002
C	1.070711	-4.511692	-2.341118
C	0.631386	-6.202746	-0.697093
C	1.197721	-5.824913	-1.906947
H	2.085974	2.692895	-1.231256
H	1.137368	2.562586	1.709394
H	1.478868	-0.746401	-0.101737
H	1.419411	0.366491	-1.470667
H	2.952125	-0.315143	-0.959730
H	2.680559	-0.008465	2.071122
H	4.109739	0.510979	1.182419
H	3.263654	1.645409	2.234418
H	4.314613	3.224062	0.514134
H	0.990036	4.853646	-0.101378
H	1.305841	5.886297	1.294579
H	1.816547	6.396864	-0.298180
H	3.819195	6.275471	2.016203
H	5.068986	5.294507	1.243585
H	4.301206	6.625418	0.370978
H	-2.811734	2.236455	-0.114853
H	-0.939142	-0.690289	1.296483
H	-3.957033	0.643880	-1.454220
H	-4.043082	-1.627529	-2.429541
H	-2.580367	-3.409231	-1.576727
H	0.301751	-2.553171	-1.923124
H	-0.514854	-5.574513	1.012494
H	1.512873	-4.205326	-3.280101
H	0.727758	-7.221711	-0.345826
H	1.735137	-6.547310	-2.506431

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	1.349501
O1	C15	1.417610
O2	C11	1.206201
O3	C23	1.373788
O3	C20	1.368833
N4	C17	1.150220
C5	C9	1.508768
C5	C7	1.527937
C5	C8	1.508814
C5	C6	1.491308
C6	C10	1.486854
C6	H29	1.087966
C6	C7	1.510012
C7	H30	1.084229
C7	C11	1.466154
C8	H31	1.091735
C8	H33	1.091099
C8	H32	1.087898
C9	H36	1.089718
C9	H35	1.091792
C9	H34	1.091278
C10	H37	1.086702
C10	C12	1.335554
C12	C14	1.498264
C12	C13	1.497736
C13	H40	1.092734
C13	H39	1.093097
C13	H38	1.088339
C14	H41	1.093002
C14	H42	1.089747
C14	H43	1.092815
C15	C17	1.463595
C15	C16	1.513287
C15	H44	1.095260
C16	C18	1.388559
C16	C19	1.386401
C18	H45	1.083167
C18	C20	1.385481
C19	H46	1.082547
C19	C21	1.387732
C20	C22	1.390218
C21	C22	1.385491
C21	H47	1.081499
C22	H48	1.082276
C23	C25	1.387317
C23	C24	1.389864
C24	C26	1.387727
C24	H49	1.083127
C25	C27	1.387672
C25	H50	1.082736
C26	H51	1.082154
C26	C28	1.388951
C27	H52	1.082112
C27	C28	1.388251
C28	H53	1.081691

Solvation input


CPCM Dielectric	-0.03532924Eh
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	-1210.09168899	Eh
Nuclear Repulsion	2506.22675878	Eh
Electronic Energy	-3716.31844777	Eh
One Electron Energy	-6623.77608416	Eh
Two Electron Energy	2907.45763638	Eh
Potential Energy	-2414.78822471	Eh
Kinetic Energy	1204.69653571	Eh
Virial Ratio	2.00447843
Dispersion correction	-0.027724253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.32067	-26.81029	1.51038
y	15.39206	-15.68836	-0.29630
z	-2.47745	1.18620	-1.29125
μ [Debye]			5.10666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09168899	Eh
Final Single Point Energy	-1210.11941325
CPCM Dielectric	-0.03532924	Eh
Nuclear Repulsion	2506.22675878	Eh
Dispersion correction	-0.027724253	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License