Cyphenothrin_RS_CONF29_water

Title:	Cyphenothrin_RS_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413308
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF29_water
O	-2.400377	2.895110	-1.654460
O	-2.159302	-1.914272	0.711915
O	-1.896127	0.171389	1.472730
O	2.851899	0.600918	0.625938
N	-1.073175	-4.878097	1.680746
C	-3.761731	1.043954	-0.735105
C	-4.752966	0.653639	0.302522
C	-3.654574	-0.329243	-0.077807
C	-2.722875	2.098415	-0.514957
C	-1.389899	2.036825	-1.116652
C	-4.781839	1.312815	1.658699
C	-6.128650	0.265084	-0.185227
C	-2.504776	-0.613283	0.787066
C	-0.246853	2.741515	-0.438648
C	-0.988371	0.875613	-1.983703
C	-0.941243	-2.290011	1.353665
C	0.248558	-1.898315	0.511903
C	-1.026955	-3.739855	1.523758
C	1.088658	-0.891312	0.958406
C	0.449480	-2.483643	-0.734186
C	2.122197	-0.446501	0.143441
C	1.491155	-2.037670	-1.530252
C	2.326754	-1.012016	-1.107904
C	4.132274	0.822385	0.175744
C	4.445248	2.099678	-0.261235
C	5.097871	-0.174758	0.221618
C	5.747151	2.384737	-0.650366
C	6.391529	0.120696	-0.181715
C	6.722135	1.397840	-0.616894
H	-4.107882	0.986759	-1.762012
H	-3.970576	-1.167430	-0.686504
H	-2.823044	2.678371	0.400472
H	-5.408960	2.204887	1.613740
H	-5.224071	0.638420	2.393545
H	-3.809805	1.617316	2.035775
H	-6.605162	-0.432063	0.505842
H	-6.095354	-0.205740	-1.168139
H	-6.765819	1.148019	-0.260856
H	-0.591271	3.559139	0.194988
H	0.451614	3.147932	-1.172738
H	0.307086	2.042301	0.188910
H	-0.252068	1.190215	-2.725678
H	-1.831357	0.431738	-2.511460
H	-0.524173	0.098341	-1.376199
H	-0.865250	-1.852643	2.353611
H	0.935481	-0.436528	1.929267
H	-0.200962	-3.273686	-1.088700
H	1.652144	-2.481604	-2.503415
H	3.118882	-0.663668	-1.757635
H	3.679493	2.864706	-0.288778
H	4.849331	-1.168774	0.572049
H	5.994753	3.383075	-0.986058
H	7.146735	-0.653490	-0.147083
H	7.734839	1.622058	-0.923888

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	C10	1.430719
O1	C9	1.427303
O2	C13	1.348174
O2	C16	1.427127
O3	C13	1.206772
O4	C24	1.375166
O4	C21	1.364681
N5	C18	1.149946
C6	C9	1.496521
C6	H30	1.085187
C6	C7	1.487132
C6	C8	1.526169
C7	C11	1.508165
C7	C12	1.510424
C7	C8	1.522226
C8	H31	1.083017
C8	C13	1.466533
C9	C10	1.463781
C9	H32	1.088298
C10	C15	1.503800
C10	C14	1.504271
C11	H34	1.091044
C11	H35	1.086166
C11	H33	1.091373
C12	H37	1.090367
C12	H36	1.091171
C12	H38	1.091457
C14	H41	1.090678
C14	H40	1.091750
C14	H39	1.090242
C15	H44	1.090272
C15	H43	1.089118
C15	H42	1.091624
C16	C18	1.462302
C16	H45	1.094056
C16	C17	1.509177
C17	C19	1.385348
C17	C20	1.391300
C19	C21	1.389326
C19	H46	1.082988
C20	C22	1.384810
C20	H47	1.083016
C21	C23	1.388350
C22	H48	1.081684
C22	C23	1.388730
C23	H49	1.082111
C24	C25	1.385778
C24	C26	1.388804
C25	H50	1.082778
C25	C27	1.388392
C26	C28	1.386911
C26	H51	1.082886
C27	H52	1.081977
C27	C29	1.387689
C28	C29	1.389164
C28	H53	1.082081
C29	H54	1.081706

Solvation input


CPCM Dielectric	-0.04006260Eh
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	-1285.31836216	Eh
Nuclear Repulsion	2752.01065859	Eh
Electronic Energy	-4037.32902075	Eh
One Electron Energy	-7218.00672251	Eh
Two Electron Energy	3180.67770176	Eh
Potential Energy	-2564.98805788	Eh
Kinetic Energy	1279.66969572	Eh
Virial Ratio	2.00441416
Dispersion correction	-0.031621243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.59397	13.07983	0.48585
y	14.42945	-13.95219	0.47725
z	-6.99020	6.28214	-0.70805
μ [Debye]			2.49713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31836216	Eh
Final Single Point Energy	-1285.3499834
CPCM Dielectric	-0.0400626	Eh
Nuclear Repulsion	2752.01065859	Eh
Dispersion correction	-0.031621243	Eh

Report data

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