Cyphenothrin_RR_CONF702_water

Title:	Cyphenothrin_RR_CONF702_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413446
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_CONF702_water
O	-0.918489	1.238299	-0.161996
O	-0.908274	3.242835	0.819808
O	-1.786232	-3.799739	-0.565074
N	-2.288339	0.831638	2.910025
C	1.603128	3.694058	-1.057610
C	2.054306	3.362558	0.320728
C	1.035472	2.464551	-0.356666
C	0.747961	4.915534	-1.281616
C	2.515864	3.386233	-2.219413
C	3.416544	2.840340	0.602992
C	-0.332608	2.407641	0.163532
C	3.699303	1.821045	1.418302
C	2.660372	1.041087	2.164706
C	5.110542	1.367283	1.635512
C	-2.243817	1.022262	0.298669
C	-2.736475	-0.268502	-0.303902
C	-2.255441	0.934499	1.764444
C	-1.998047	-1.433103	-0.122767
C	-3.915186	-0.279634	-1.033152
C	-2.441119	-2.609598	-0.707137
C	-4.359299	-1.472730	-1.588382
C	-3.624451	-2.635245	-1.438043
C	-0.423064	-3.824244	-0.380592
C	0.436381	-3.094276	-1.192445
C	0.069384	-4.660261	0.610055
C	1.804976	-3.199079	-0.991205
C	1.442026	-4.766665	0.790136
C	2.313346	-4.032427	-0.002117
H	1.628591	3.997876	1.094521
H	1.408390	1.517692	-0.729588
H	0.061836	4.767005	-2.117374
H	0.163924	5.199013	-0.408821
H	1.388354	5.763464	-1.531238
H	3.100768	2.480358	-2.061667
H	1.937440	3.252876	-3.135008
H	3.213054	4.209348	-2.386169
H	4.238809	3.351336	0.109124
H	1.671442	1.494189	2.136319
H	2.576702	0.026966	1.763707
H	2.945718	0.933786	3.213691
H	5.223168	0.310703	1.378813
H	5.823096	1.937771	1.040114
H	5.394471	1.460631	2.686727
H	-2.903453	1.845702	0.009707
H	-1.089419	-1.417467	0.467598
H	-4.481385	0.632431	-1.169386
H	-5.278944	-1.493048	-2.157268
H	-3.962754	-3.562531	-1.882270
H	0.049472	-2.452688	-1.974619
H	-0.614440	-5.225595	1.230454
H	2.476747	-2.629366	-1.619875
H	1.827260	-5.421763	1.560724
H	3.382045	-4.111878	0.145938

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	1.419640
O1	C11	1.347808
O2	C11	1.208155
O3	C20	1.365831
O3	C23	1.375813
N4	C17	1.150660
C5	C7	1.524875
C5	C9	1.509182
C5	C6	1.487706
C5	C8	1.507811
C6	C7	1.517663
C6	C10	1.485960
C6	H29	1.087942
C7	H30	1.083827
C7	C11	1.464748
C8	H31	1.091476
C8	H32	1.087764
C8	H33	1.091513
C9	H36	1.091513
C9	H34	1.089773
C9	H35	1.091179
C10	H37	1.086804
C10	C12	1.335532
C12	C14	1.498224
C12	C13	1.498276
C13	H40	1.092385
C13	H38	1.088159
C13	H39	1.093729
C14	H43	1.092878
C14	H41	1.093133
C14	H42	1.089811
C15	H44	1.093925
C15	C17	1.468446
C15	C16	1.507274
C16	C19	1.386106
C16	C18	1.390820
C18	C20	1.386341
C18	H45	1.083688
C19	H46	1.082129
C19	C21	1.388883
C20	C22	1.391099
C21	C22	1.383490
C21	H47	1.081569
C22	H48	1.082426
C23	C25	1.386655
C23	C24	1.389462
C24	H49	1.083111
C24	C26	1.387276
C25	H50	1.082642
C25	C27	1.388487
C26	H51	1.082162
C26	C28	1.389678
C27	H52	1.082296
C27	C28	1.387793
C28	H53	1.081827

Solvation input


CPCM Dielectric	-0.03717843Eh
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	-1210.09314869	Eh
Nuclear Repulsion	2509.37271155	Eh
Electronic Energy	-3719.46586024	Eh
One Electron Energy	-6630.11384391	Eh
Two Electron Energy	2910.64798367	Eh
Potential Energy	-2414.78507484	Eh
Kinetic Energy	1204.69192615	Eh
Virial Ratio	2.00448349
Dispersion correction	-0.025877179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.52586	-27.40753	1.11833
y	15.63244	-16.01716	-0.38471
z	-4.23633	1.77347	-2.46287
μ [Debye]			6.94445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09314869	Eh
Final Single Point Energy	-1210.11902587
CPCM Dielectric	-0.03717843	Eh
Nuclear Repulsion	2509.37271155	Eh
Dispersion correction	-0.025877179	Eh

Report data

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