Cyphenothrin_RR_CONF166_water

Title:	Cyphenothrin_RR_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458844
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_CONF166_water
O	-1.459200	2.010244	0.954370
O	-0.594658	2.108716	-1.105481
O	-1.061576	-2.968832	0.628101
N	-4.431852	1.720059	2.355029
C	1.953038	1.361528	0.672314
C	2.088359	2.730930	0.071936
C	0.822722	2.375336	0.812500
C	1.811483	0.177291	-0.252264
C	2.698419	1.032206	1.941967
C	2.987283	3.754099	0.651142
C	-0.437576	2.169379	0.088393
C	4.007834	4.354005	0.030400
C	4.426834	4.077267	-1.380618
C	4.842272	5.377622	0.739580
C	-2.699877	1.602200	0.401894
C	-2.658535	0.190331	-0.140343
C	-3.656299	1.679771	1.506961
C	-1.870670	-0.769196	0.482006
C	-3.408548	-0.131595	-1.260871
C	-1.830680	-2.052534	-0.037846
C	-3.372788	-1.427448	-1.756665
C	-2.584437	-2.394806	-1.154611
C	-0.283805	-3.843085	-0.092492
C	-0.210573	-5.149970	0.365807
C	0.448137	-3.433917	-1.200765
C	0.606414	-6.057822	-0.293148
C	1.252664	-4.355900	-1.855334
C	1.335403	-5.668279	-1.408351
H	1.986601	2.749428	-1.008337
H	0.706047	2.783363	1.810797
H	2.801098	-0.218632	-0.488063
H	1.244458	-0.625681	0.223647
H	1.328235	0.419588	-1.196801
H	2.228916	0.188994	2.451420
H	3.728264	0.749291	1.715210
H	2.728817	1.865803	2.642041
H	2.791906	4.031080	1.683334
H	5.455730	3.709087	-1.404243
H	3.803797	3.343387	-1.888155
H	4.416592	4.995041	-1.973782
H	5.891205	5.071961	0.773861
H	4.818378	6.335396	0.213333
H	4.506701	5.546386	1.762617
H	-3.040296	2.293510	-0.376262
H	-1.278310	-0.533338	1.357813
H	-4.012621	0.624080	-1.746397
H	-3.959810	-1.686613	-2.627323
H	-2.560992	-3.401424	-1.552033
H	-0.784851	-5.452112	1.232323
H	0.400419	-2.410288	-1.551686
H	0.662839	-7.077353	0.064797
H	1.822869	-4.039710	-2.718962
H	1.966497	-6.380114	-1.923215

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	1.418101
O1	C11	1.348687
O2	C11	1.205691
O3	C23	1.374227
O3	C20	1.369163
N4	C17	1.149924
C5	C7	1.524819
C5	C6	1.501342
C5	C8	1.509072
C5	C9	1.508663
C6	C7	1.508880
C6	H29	1.085213
C6	C10	1.480006
C7	H30	1.084756
C7	C11	1.468026
C8	H32	1.092141
C8	H33	1.088295
C8	H31	1.091647
C9	H36	1.088996
C9	H35	1.091806
C9	H34	1.091321
C10	H37	1.086421
C10	C12	1.336687
C12	C13	1.497704
C12	C14	1.499005
C13	H40	1.092821
C13	H38	1.093042
C13	H39	1.088278
C14	H42	1.093086
C14	H43	1.089814
C14	H41	1.093098
C15	C17	1.463535
C15	C16	1.512979
C15	H44	1.095135
C16	C18	1.388791
C16	C19	1.386268
C18	H45	1.083308
C18	C20	1.385208
C19	H46	1.082444
C19	C21	1.387921
C20	C22	1.390131
C21	H47	1.081576
C21	C22	1.385550
C22	H48	1.082485
C23	C24	1.386849
C23	C25	1.389758
C24	C26	1.387762
C24	H49	1.082559
C25	H50	1.083162
C25	C27	1.387724
C26	H51	1.082013
C26	C28	1.388109
C27	H52	1.082111
C27	C28	1.388877
C28	H53	1.081699

Solvation input


CPCM Dielectric	-0.03682357Eh
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	-1210.09311966	Eh
Nuclear Repulsion	2494.40410497	Eh
Electronic Energy	-3704.49722463	Eh
One Electron Energy	-6600.10099777	Eh
Two Electron Energy	2895.60377313	Eh
Potential Energy	-2414.78649240	Eh
Kinetic Energy	1204.69337274	Eh
Virial Ratio	2.00448226
Dispersion correction	-0.027159543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.17239	-33.29562	1.87677
y	11.94859	-12.47991	-0.53132
z	-4.17448	2.88287	-1.29161
μ [Debye]			5.94631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09311966	Eh
Final Single Point Energy	-1210.12027921
CPCM Dielectric	-0.03682357	Eh
Nuclear Repulsion	2494.40410497	Eh
Dispersion correction	-0.027159543	Eh

Report data

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