Cyphenothrin_RR_CONF410_water

Title:	Cyphenothrin_RR_CONF410_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413467
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_CONF410_water
O	-1.211762	2.159675	0.175259
O	0.546328	1.651330	-1.107421
O	-0.946980	-3.405286	-1.686843
N	-4.464143	1.629073	0.122698
C	1.975914	2.707107	1.530655
C	2.188379	3.655883	0.390474
C	0.788704	3.200447	0.708413
C	2.459240	1.285155	1.392392
C	2.056961	3.233974	2.940965
C	2.547017	5.078792	0.615286
C	0.082338	2.272349	-0.183425
C	3.785203	5.573129	0.538690
C	4.990842	4.742547	0.221581
C	4.055611	7.028048	0.771509
C	-1.969229	1.170050	-0.505459
C	-1.584337	-0.229999	-0.083516
C	-3.362044	1.447029	-0.151432
C	-1.458979	-1.215052	-1.049039
C	-1.366046	-0.521735	1.258298
C	-1.099393	-2.502962	-0.672753
C	-0.995766	-1.808022	1.615863
C	-0.852837	-2.804537	0.660325
C	-1.126316	-4.748979	-1.457277
C	-2.239469	-5.234931	-0.783162
C	-0.180762	-5.614203	-1.986269
C	-2.390826	-6.605384	-0.631493
C	-0.352340	-6.983739	-1.838405
C	-1.451382	-7.484667	-1.155107
H	2.623987	3.196881	-0.492488
H	0.147352	3.909184	1.221488
H	2.518657	0.950373	0.358964
H	3.461371	1.199990	1.816663
H	1.812764	0.593105	1.936444
H	1.518547	2.578818	3.627904
H	3.097509	3.274734	3.269848
H	1.639787	4.235442	3.039890
H	1.735024	5.755274	0.865894
H	5.753415	4.865834	0.994561
H	4.772715	3.678902	0.139141
H	5.449849	5.065939	-0.716399
H	4.532270	7.483012	-0.100591
H	3.145106	7.586587	0.987681
H	4.745443	7.168426	1.607477
H	-1.883440	1.277569	-1.591902
H	-1.629587	-0.985074	-2.094085
H	-1.475274	0.240228	2.019185
H	-0.811048	-2.044142	2.655167
H	-0.549771	-3.798208	0.962930
H	-2.982894	-4.558645	-0.380082
H	0.677741	-5.219486	-2.514660
H	-3.254977	-6.985971	-0.103060
H	0.383185	-7.658830	-2.255731
H	-1.578799	-8.552129	-1.035256

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	1.347607
O1	C15	1.420032
O2	C11	1.206118
O3	C23	1.374908
O3	C20	1.365942
N4	C17	1.150178
C5	C6	1.498443
C5	C8	1.508200
C5	C9	1.507691
C5	C7	1.526084
C6	C10	1.484531
C6	C7	1.505854
C6	H29	1.086305
C7	H30	1.084844
C7	C11	1.468228
C8	H32	1.091570
C8	H33	1.092180
C8	H31	1.087926
C9	H35	1.092046
C9	H34	1.091331
C9	H36	1.089384
C10	C12	1.335418
C10	H37	1.086170
C12	C14	1.498037
C12	C13	1.497995
C13	H39	1.088906
C13	H40	1.093195
C13	H38	1.092802
C14	H42	1.089824
C14	H43	1.092894
C14	H41	1.093048
C15	C16	1.512057
C15	H44	1.095116
C15	C17	1.463553
C16	C19	1.390405
C16	C18	1.385019
C18	H45	1.083567
C18	C20	1.389102
C19	C21	1.385458
C19	H46	1.082343
C20	C22	1.388825
C21	H47	1.081677
C21	C22	1.387993
C22	H48	1.082036
C23	C24	1.389133
C23	C25	1.386549
C24	C26	1.387103
C24	H49	1.082828
C25	C27	1.388140
C25	H50	1.082601
C26	H51	1.082056
C26	C28	1.389196
C27	C28	1.387703
C27	H52	1.082084
C28	H53	1.081700

Solvation input


CPCM Dielectric	-0.03612119Eh
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	-1210.09251938	Eh
Nuclear Repulsion	2409.81912617	Eh
Electronic Energy	-3619.91164555	Eh
One Electron Energy	-6431.16687883	Eh
Two Electron Energy	2811.25523328	Eh
Potential Energy	-2414.78957714	Eh
Kinetic Energy	1204.69705776	Eh
Virial Ratio	2.00447869
Dispersion correction	-0.025643786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.71731	-29.82559	1.89171
y	21.81055	-22.30691	-0.49636
z	13.30568	-12.19719	1.10849
μ [Debye]			5.71408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09251938	Eh
Final Single Point Energy	-1210.11816316
CPCM Dielectric	-0.03612119	Eh
Nuclear Repulsion	2409.81912617	Eh
Dispersion correction	-0.025643786	Eh

Report data

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