Cyphenothrin_RR_CONF76_water

Title:	Cyphenothrin_RR_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458919
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_CONF76_water
O	-0.710060	0.946432	1.262808
O	-0.754579	2.132910	-0.631247
O	-1.861638	-3.473415	-1.046592
N	-2.838880	0.151665	3.647205
C	2.270041	1.312912	-0.799320
C	2.197447	2.668703	-0.191265
C	1.341872	1.553664	0.386310
C	1.709154	1.102239	-2.184293
C	3.456848	0.431705	-0.491969
C	3.310936	3.236327	0.612687
C	-0.115466	1.598890	0.242193
C	3.172974	3.931045	1.744742
C	1.851191	4.223240	2.384468
C	4.363325	4.473565	2.474460
C	-2.125053	0.872125	1.238636
C	-2.648569	-0.143193	0.247326
C	-2.508188	0.473507	2.593724
C	-1.964599	-1.335767	0.054355
C	-3.836429	0.110512	-0.422320
C	-2.477816	-2.269182	-0.834594
C	-4.348333	-0.845449	-1.286926
C	-3.670110	-2.033999	-1.504547
C	-0.488147	-3.506777	-1.130570
C	0.201380	-2.640282	-1.969082
C	0.182924	-4.468302	-0.391481
C	1.581429	-2.744858	-2.060296
C	1.564165	-4.564473	-0.496689
C	2.268515	-3.702110	-1.324809
H	1.632553	3.390131	-0.777919
H	1.684326	1.132025	1.323884
H	2.522792	1.141272	-2.910843
H	1.233403	0.125240	-2.277897
H	0.984380	1.860184	-2.471943
H	3.823999	0.565869	0.525338
H	3.191526	-0.620429	-0.612418
H	4.280528	0.645014	-1.175891
H	4.312524	3.082971	0.219982
H	1.782647	3.743675	3.364393
H	1.742843	5.296153	2.560447
H	0.999665	3.897540	1.790740
H	4.305662	5.561177	2.563168
H	4.405777	4.083230	3.494417
H	5.300424	4.223870	1.977704
H	-2.575510	1.851639	1.045976
H	-1.047308	-1.541306	0.592640
H	-4.359790	1.045491	-0.267804
H	-5.275069	-0.656676	-1.811140
H	-4.060650	-2.775397	-2.189227
H	-0.327877	-1.895449	-2.550814
H	-0.368967	-5.135723	0.257869
H	2.121130	-2.073547	-2.715385
H	2.089659	-5.313752	0.080369
H	3.344902	-3.775781	-1.401207

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	1.417149
O1	C11	1.349407
O2	C11	1.206872
O3	C23	1.376460
O3	C20	1.369232
N4	C17	1.150114
C5	C7	1.524853
C5	C6	1.487673
C5	C9	1.509802
C5	C8	1.509015
C6	C7	1.519511
C6	C10	1.486066
C6	H29	1.087992
C7	H30	1.083559
C7	C11	1.465145
C8	H31	1.091515
C8	H33	1.087438
C8	H32	1.090701
C9	H36	1.091650
C9	H35	1.091737
C9	H34	1.089823
C10	H37	1.086699
C10	C12	1.335371
C12	C13	1.497243
C12	C14	1.497916
C13	H39	1.092635
C13	H38	1.093130
C13	H40	1.087975
C14	H41	1.092746
C14	H42	1.092921
C14	H43	1.089619
C15	C16	1.512493
C15	H44	1.095206
C15	C17	1.463541
C16	C19	1.387012
C16	C18	1.388267
C18	H45	1.083245
C18	C20	1.387402
C19	H46	1.082575
C19	C21	1.386885
C20	C22	1.387701
C21	C22	1.385639
C21	H47	1.081330
C22	H48	1.082118
C23	C25	1.386044
C23	C24	1.389015
C24	H49	1.083190
C24	C26	1.387008
C25	H50	1.082446
C25	C27	1.388576
C26	C28	1.389014
C26	H51	1.082163
C27	H52	1.081924
C27	C28	1.387646
C28	H53	1.081607

Solvation input


CPCM Dielectric	-0.03552033Eh
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	-1210.09186064	Eh
Nuclear Repulsion	2555.34536635	Eh
Electronic Energy	-3765.43722699	Eh
One Electron Energy	-6721.91101149	Eh
Two Electron Energy	2956.47378450	Eh
Potential Energy	-2414.80333348	Eh
Kinetic Energy	1204.71147284	Eh
Virial Ratio	2.00446612
Dispersion correction	-0.028647754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.55672	-27.98013	1.57659
y	17.58704	-17.08236	0.50468
z	-1.62554	0.52720	-1.09834
μ [Debye]			5.04961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09186064	Eh
Final Single Point Energy	-1210.1205084
CPCM Dielectric	-0.03552033	Eh
Nuclear Repulsion	2555.34536635	Eh
Dispersion correction	-0.028647754	Eh

Report data

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