Cyphenothrin_RR_CONF145_water

Title:	Cyphenothrin_RR_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458835
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_CONF145_water
O	-1.396270	1.963404	0.985505
O	-0.521624	2.093749	-1.067395
O	-1.254872	-3.047498	0.606754
N	-4.390666	1.707863	2.352755
C	1.994525	1.239027	0.721062
C	2.170207	2.598540	0.109365
C	0.895488	2.285201	0.858565
C	1.805549	0.055876	-0.196995
C	2.723640	0.881799	1.993053
C	3.094067	3.609372	0.661721
C	-0.367921	2.120391	0.128298
C	3.925285	4.393774	-0.032675
C	4.078239	4.379701	-1.522874
C	4.799955	5.389863	0.668615
C	-2.644322	1.605611	0.411713
C	-2.628717	0.213265	-0.178782
C	-3.606972	1.671991	1.511811
C	-1.942193	-0.803733	0.472915
C	-3.287540	-0.034447	-1.372582
C	-1.914339	-2.068941	-0.088802
C	-3.264753	-1.313097	-1.912870
C	-2.578857	-2.336728	-1.279999
C	-0.398397	-3.891238	-0.056535
C	0.414044	-3.458686	-1.097755
C	-0.332166	-5.199911	0.400036
C	1.294836	-4.357612	-1.683492
C	0.559315	-6.083873	-0.190154
C	1.373001	-5.669670	-1.236084
H	2.055771	2.607517	-0.969073
H	0.790931	2.700805	1.854939
H	1.196686	-0.714034	0.281676
H	1.340551	0.313669	-1.146752
H	2.776176	-0.389745	-0.422719
H	2.781653	1.709774	2.697771
H	2.219896	0.055654	2.498017
H	3.742648	0.559512	1.770479
H	3.080423	3.726026	1.741507
H	5.123908	4.216792	-1.796127
H	3.485429	3.616674	-2.023134
H	3.799466	5.348551	-1.945717
H	4.612509	6.402032	0.300795
H	4.644354	5.388983	1.747255
H	5.856837	5.185044	0.479259
H	-2.960857	2.332768	-0.343490
H	-1.421527	-0.624551	1.406060
H	-3.811196	0.765134	-1.880464
H	-3.781958	-1.513718	-2.841331
H	-2.563512	-3.329793	-1.710631
H	0.372744	-2.435544	-1.450095
H	-0.970513	-5.521105	1.213259
H	1.928221	-4.022007	-2.494117
H	0.609423	-7.103720	0.167911
H	2.063422	-6.362611	-1.697838

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	1.419467
O1	C11	1.347943
O2	C11	1.205826
O3	C23	1.373098
O3	C20	1.369770
N4	C17	1.150065
C5	C7	1.523571
C5	C6	1.501104
C5	C8	1.509433
C5	C9	1.509033
C6	C7	1.511420
C6	H29	1.084530
C6	C10	1.476616
C7	H30	1.084629
C7	C11	1.468555
C8	H31	1.092063
C8	H32	1.088448
C8	H33	1.091625
C9	H34	1.088823
C9	H36	1.091689
C9	H35	1.091450
C10	H37	1.086155
C10	C12	1.337309
C12	C13	1.498094
C12	C14	1.499683
C13	H38	1.092991
C13	H39	1.088069
C13	H40	1.093243
C14	H41	1.093121
C14	H42	1.089806
C14	H43	1.093072
C15	C17	1.463324
C15	C16	1.512467
C15	H44	1.095118
C16	C18	1.389356
C16	C19	1.385845
C18	H45	1.083494
C18	C20	1.384577
C19	H46	1.082354
C19	C21	1.388300
C20	C22	1.390052
C21	H47	1.081568
C21	C22	1.385207
C22	H48	1.082524
C23	C25	1.387613
C23	C24	1.389712
C24	H49	1.082898
C24	C26	1.388146
C25	C27	1.387246
C25	H50	1.082582
C26	H51	1.082091
C26	C28	1.388445
C27	H52	1.082039
C27	C28	1.388387
C28	H53	1.081695

Solvation input


CPCM Dielectric	-0.03687033Eh
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	-1210.09341134	Eh
Nuclear Repulsion	2496.30287297	Eh
Electronic Energy	-3706.39628431	Eh
One Electron Energy	-6603.88180884	Eh
Two Electron Energy	2897.48552454	Eh
Potential Energy	-2414.78683965	Eh
Kinetic Energy	1204.69342831	Eh
Virial Ratio	2.00448245
Dispersion correction	-0.027080833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.67617	-32.81834	1.85783
y	12.40384	-12.82992	-0.42608
z	-4.37069	3.07488	-1.29581
μ [Debye]			5.85840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09341134	Eh
Final Single Point Energy	-1210.12049217
CPCM Dielectric	-0.03687033	Eh
Nuclear Repulsion	2496.30287297	Eh
Dispersion correction	-0.027080833	Eh

Report data

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