Cyphenothrin_RR_CONF120_water

Title:	Cyphenothrin_RR_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413539
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_CONF120_water
O	-1.089621	1.911395	-0.633700
O	0.631950	0.486084	-0.573813
O	-2.137538	-3.810976	0.105753
N	-4.002517	2.134644	-2.158631
C	1.418568	2.420091	1.818118
C	2.319511	2.653038	0.643378
C	0.821620	2.655090	0.436040
C	1.385589	1.045419	2.438790
C	1.203619	3.528332	2.818460
C	3.056501	3.920486	0.447405
C	0.168459	1.565714	-0.299078
C	4.381255	4.049803	0.327538
C	5.353668	2.912747	0.398125
C	5.005473	5.394567	0.105083
C	-1.884351	0.904205	-1.248142
C	-2.286388	-0.171148	-0.266052
C	-3.064128	1.609120	-1.751300
C	-2.026996	-1.497774	-0.570705
C	-2.879796	0.178838	0.941751
C	-2.348410	-2.482251	0.355045
C	-3.210345	-0.817059	1.846369
C	-2.938546	-2.148268	1.564507
C	-1.001702	-4.214171	-0.554794
C	-1.133261	-5.281667	-1.431109
C	0.238722	-3.630886	-0.324978
C	-0.010636	-5.771309	-2.083347
C	1.349928	-4.124617	-0.993633
C	1.233251	-5.192158	-1.873892
H	2.818414	1.757674	0.287242
H	0.353428	3.624809	0.307242
H	0.395926	0.818930	2.840568
H	1.659098	0.252718	1.745753
H	2.092975	1.006192	3.269154
H	2.015917	3.542975	3.547730
H	1.154606	4.512663	2.354934
H	0.271777	3.372735	3.364868
H	2.451968	4.821303	0.392367
H	4.895176	1.958760	0.651089
H	5.877350	2.791417	-0.553611
H	6.122828	3.117908	1.146674
H	5.597632	5.403073	-0.813678
H	4.261855	6.187932	0.033444
H	5.693128	5.647138	0.916271
H	-1.372492	0.464785	-2.110228
H	-1.570095	-1.753513	-1.519024
H	-3.084240	1.215527	1.178640
H	-3.673458	-0.557218	2.788645
H	-3.184310	-2.923650	2.278527
H	-2.105976	-5.726825	-1.597607
H	0.347968	-2.801156	0.362297
H	-0.115312	-6.604581	-2.765610
H	2.315771	-3.669545	-0.817788
H	2.105408	-5.570702	-2.389675

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	1.346934
O1	C15	1.422521
O2	C11	1.206609
O3	C23	1.374413
O3	C20	1.368256
N4	C17	1.150073
C5	C7	1.523716
C5	C8	1.508657
C5	C6	1.498658
C5	C9	1.508339
C6	C7	1.512174
C6	H29	1.085087
C6	C10	1.479184
C7	H30	1.084503
C7	C11	1.467569
C8	H31	1.091859
C8	H33	1.091530
C8	H32	1.087880
C9	H34	1.091731
C9	H35	1.089113
C9	H36	1.091376
C10	H37	1.086260
C10	C12	1.336437
C12	C14	1.499175
C12	C13	1.497820
C13	H39	1.093053
C13	H40	1.092714
C13	H38	1.088254
C14	H41	1.093090
C14	H42	1.089738
C14	H43	1.093018
C15	C16	1.510801
C15	H44	1.094661
C15	C17	1.463539
C16	C19	1.390472
C16	C18	1.385653
C18	H45	1.083268
C18	C20	1.389070
C19	C21	1.385427
C19	H46	1.082884
C20	C22	1.386580
C21	H47	1.081608
C21	C22	1.387602
C22	H48	1.082332
C23	C25	1.389852
C23	C24	1.387366
C24	C26	1.387606
C24	H49	1.082618
C25	H50	1.082928
C25	C27	1.387677
C26	H51	1.082027
C26	C28	1.387999
C27	C28	1.388565
C27	H52	1.082065
C28	H53	1.081659

Solvation input


CPCM Dielectric	-0.03556917Eh
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	-1210.09333291	Eh
Nuclear Repulsion	2471.96923574	Eh
Electronic Energy	-3682.06256865	Eh
One Electron Energy	-6555.38926349	Eh
Two Electron Energy	2873.32669484	Eh
Potential Energy	-2414.79074932	Eh
Kinetic Energy	1204.69741641	Eh
Virial Ratio	2.00447906
Dispersion correction	-0.025741367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.08725	-31.19285	1.89440
y	19.68965	-19.57449	0.11515
z	13.94225	-12.73343	1.20882
μ [Debye]			5.71947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09333291	Eh
Final Single Point Energy	-1210.11907427
CPCM Dielectric	-0.03556917	Eh
Nuclear Repulsion	2471.96923574	Eh
Dispersion correction	-0.025741367	Eh

Report data

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