Cyphenothrin_RR_CONF356_water

Title:	Cyphenothrin_RR_CONF356_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413480
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_CONF356_water
O	-1.246385	2.181110	0.126271
O	0.533055	1.261436	-0.863105
O	-1.655485	-3.435499	-1.494189
N	-4.505446	2.263121	-0.353484
C	1.924728	2.471960	1.721305
C	2.285998	3.263654	0.502423
C	0.826263	2.972771	0.792532
C	2.281982	1.006640	1.754373
C	1.977629	3.121573	3.082812
C	2.753104	4.662739	0.564701
C	0.079141	2.053026	-0.073715
C	3.782515	5.188166	-0.107735
C	4.666990	4.431128	-1.050673
C	4.129514	6.639420	0.037484
C	-2.086707	1.307217	-0.616289
C	-2.041583	-0.114714	-0.107883
C	-3.434658	1.857162	-0.461465
C	-1.837753	-1.148764	-1.007618
C	-2.194111	-0.376888	1.248588
C	-1.802970	-2.458275	-0.548720
C	-2.146416	-1.688811	1.692229
C	-1.955969	-2.737179	0.803096
C	-0.962944	-4.582802	-1.181502
C	-1.541272	-5.795317	-1.523083
C	0.298211	-4.530444	-0.601395
C	-0.843221	-6.971612	-1.284437
C	0.979537	-5.713996	-0.359081
C	0.414387	-6.936980	-0.698563
H	2.701887	2.664206	-0.300114
H	0.238371	3.792185	1.190807
H	1.546889	0.436578	2.325948
H	2.363413	0.560397	0.765673
H	3.248528	0.880458	2.245569
H	2.999449	3.114704	3.466957
H	1.631056	4.153858	3.075350
H	1.354888	2.571334	3.790033
H	2.190563	5.323570	1.217796
H	5.716258	4.565991	-0.778106
H	4.470034	3.361583	-1.079304
H	4.563119	4.817036	-2.067978
H	4.095219	7.147110	-0.930077
H	3.452289	7.159430	0.714513
H	5.147901	6.764380	0.414087
H	-1.843798	1.337090	-1.683472
H	-1.707819	-0.942022	-2.063013
H	-2.353040	0.427912	1.955056
H	-2.268858	-1.905146	2.744917
H	-1.935159	-3.755995	1.167481
H	-2.524426	-5.818333	-1.975553
H	0.750001	-3.580056	-0.345901
H	-1.292418	-7.918816	-1.552535
H	1.962640	-5.676614	0.091307
H	0.952440	-7.856150	-0.509458

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	1.346632
O1	C15	1.421698
O2	C11	1.206561
O3	C23	1.376114
O3	C20	1.367710
N4	C17	1.150239
C5	C6	1.497654
C5	C8	1.508604
C5	C9	1.509469
C5	C7	1.523173
C6	C10	1.476315
C6	H29	1.084605
C6	C7	1.516444
C7	H30	1.084287
C7	C11	1.467824
C8	H33	1.091516
C8	H31	1.091801
C8	H32	1.087792
C9	H36	1.091206
C9	H34	1.091664
C9	H35	1.088936
C10	H37	1.086132
C10	C12	1.337135
C12	C14	1.499211
C12	C13	1.498177
C13	H40	1.092988
C13	H38	1.092449
C13	H39	1.087905
C14	H42	1.089685
C14	H43	1.092958
C14	H41	1.093206
C15	C16	1.510762
C15	H44	1.094887
C15	C17	1.464029
C16	C18	1.385759
C16	C19	1.389969
C18	H45	1.083275
C18	C20	1.388026
C19	H46	1.082617
C19	C21	1.385725
C20	C22	1.388741
C21	H47	1.081640
C21	C22	1.387769
C22	H48	1.082218
C23	C24	1.386122
C23	C25	1.389164
C24	H49	1.082520
C24	C26	1.388487
C25	H50	1.082880
C25	C27	1.386981
C26	C28	1.387813
C26	H51	1.082058
C27	H52	1.082007
C27	C28	1.389364
C28	H53	1.081728

Solvation input


CPCM Dielectric	-0.03645032Eh
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	-1210.09393872	Eh
Nuclear Repulsion	2417.31973841	Eh
Electronic Energy	-3627.41367713	Eh
One Electron Energy	-6446.16949868	Eh
Two Electron Energy	2818.75582155	Eh
Potential Energy	-2414.78584251	Eh
Kinetic Energy	1204.69190380	Eh
Virial Ratio	2.00448416
Dispersion correction	-0.024640733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.11806	-31.02671	2.09135
y	20.01231	-20.53437	-0.52207
z	10.96743	-9.81839	1.14904
μ [Debye]			6.20875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09393872	Eh
Final Single Point Energy	-1210.11857945
CPCM Dielectric	-0.03645032	Eh
Nuclear Repulsion	2417.31973841	Eh
Dispersion correction	-0.024640733	Eh

Report data

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