Cyphenothrin_RR_CONF161_water

Title:	Cyphenothrin_RR_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420338
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_CONF161_water
O	-0.888408	1.850536	-0.496738
O	0.804876	0.394455	-0.387788
O	-2.018212	-3.845792	0.224912
N	-3.723755	2.122245	-2.166377
C	1.566213	2.301006	2.035698
C	2.495602	2.506855	0.890734
C	1.003103	2.553001	0.638905
C	1.459385	0.933307	2.663350
C	1.350169	3.425162	3.018641
C	3.304444	3.745331	0.743385
C	0.350229	1.479546	-0.116405
C	3.588126	4.340478	-0.417987
C	3.103190	3.837804	-1.742428
C	4.421175	5.584098	-0.476344
C	-1.675620	0.859649	-1.146778
C	-2.139077	-0.208201	-0.184265
C	-2.816184	1.585471	-1.707145
C	-1.866989	-1.537570	-0.465462
C	-2.798469	0.151369	0.985909
C	-2.240277	-2.514758	0.448567
C	-3.182204	-0.837464	1.877298
C	-2.897818	-2.170905	1.620299
C	-0.866360	-4.258162	-0.401571
C	-0.978102	-5.335176	-1.268795
C	0.369360	-3.675464	-0.146137
C	0.159218	-5.833679	-1.887934
C	1.495353	-4.176926	-0.783291
C	1.398310	-5.253216	-1.655224
H	2.970830	1.597199	0.530236
H	0.564169	3.533948	0.497395
H	2.143465	0.869273	3.511520
H	0.451435	0.751791	3.041124
H	1.716144	0.125427	1.981368
H	0.384596	3.317178	3.515343
H	2.121961	3.409736	3.790786
H	1.371410	4.406372	2.544853
H	3.705118	4.176049	1.656852
H	2.431228	4.564329	-2.207178
H	3.940494	3.710752	-2.432837
H	2.576435	2.887566	-1.678488
H	4.727542	5.921972	0.513357
H	5.321778	5.424959	-1.074492
H	3.871998	6.397634	-0.957252
H	-1.135543	0.411940	-1.987272
H	-1.359185	-1.799754	-1.385596
H	-3.011423	1.190406	1.204230
H	-3.697491	-0.570012	2.789890
H	-3.185719	-2.940930	2.324355
H	-1.947246	-5.780811	-1.453858
H	0.463764	-2.839707	0.536016
H	0.070066	-6.673981	-2.563765
H	2.457352	-3.721225	-0.588922
H	2.281963	-5.637621	-2.146504

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	1.347779
O1	C15	1.422713
O2	C11	1.207384
O3	C23	1.374516
O3	C20	1.367840
N4	C17	1.150089
C5	C7	1.526966
C5	C8	1.508628
C5	C6	1.488986
C5	C9	1.508834
C6	H29	1.087784
C6	C7	1.514299
C6	C10	1.486526
C7	H30	1.083949
C7	C11	1.465962
C8	H33	1.087977
C8	H31	1.091539
C8	H32	1.091616
C9	H35	1.091837
C9	H36	1.089816
C9	H34	1.091194
C10	C12	1.335463
C10	H37	1.086499
C12	C13	1.497327
C12	C14	1.497988
C13	H39	1.092650
C13	H38	1.093327
C13	H40	1.088353
C14	H42	1.092791
C14	H43	1.093027
C14	H41	1.089737
C15	H44	1.094786
C15	C17	1.463460
C15	C16	1.510473
C16	C19	1.390466
C16	C18	1.385758
C18	H45	1.083168
C18	C20	1.389133
C19	C21	1.385503
C19	H46	1.082872
C20	C22	1.386921
C21	H47	1.081608
C21	C22	1.387440
C22	H48	1.082368
C23	C25	1.389888
C23	C24	1.387272
C24	C26	1.387564
C24	H49	1.082626
C25	H50	1.082929
C25	C27	1.387548
C26	H51	1.082037
C26	C28	1.387963
C27	C28	1.388555
C27	H52	1.082074
C28	H53	1.081650

Solvation input


CPCM Dielectric	-0.03413682Eh
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	-1210.09198358	Eh
Nuclear Repulsion	2493.68349620	Eh
Electronic Energy	-3703.77547979	Eh
One Electron Energy	-6598.82414872	Eh
Two Electron Energy	2895.04866893	Eh
Potential Energy	-2414.78858601	Eh
Kinetic Energy	1204.69660243	Eh
Virial Ratio	2.00447862
Dispersion correction	-0.026539103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.44070	-25.76838	1.67232
y	21.50161	-21.26782	0.23379
z	9.35825	-8.33606	1.02219
μ [Debye]			5.01720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09198358	Eh
Final Single Point Energy	-1210.11852269
CPCM Dielectric	-0.03413682	Eh
Nuclear Repulsion	2493.6834962	Eh
Dispersion correction	-0.026539103	Eh

Report data

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