Cyphenothrin_RR_CONF69_water

Title:	Cyphenothrin_RR_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420267
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_CONF69_water
O	-1.276016	1.921820	-0.025026
O	0.351288	0.660616	-0.904740
O	-2.073851	-3.634097	-0.640641
N	-4.257228	2.882279	-1.093726
C	1.775386	1.406773	1.794928
C	2.347857	2.234269	0.686018
C	0.843334	2.184560	0.875129
C	1.879475	-0.096132	1.693290
C	1.847453	1.906160	3.217346
C	3.047372	3.513470	0.920859
C	0.001057	1.499021	-0.110666
C	4.230080	3.876517	0.413373
C	5.072153	3.027550	-0.488560
C	4.820329	5.218165	0.729166
C	-2.233632	1.249839	-0.841364
C	-2.651898	-0.051713	-0.203441
C	-3.358335	2.176309	-0.967498
C	-2.216372	-1.242131	-0.762738
C	-3.392142	-0.056058	0.975235
C	-2.498321	-2.439441	-0.119275
C	-3.695592	-1.261819	1.585119
C	-3.239124	-2.459452	1.050543
C	-0.756925	-3.752236	-1.016910
C	0.271196	-3.121966	-0.325224
C	-0.483769	-4.570824	-2.103567
C	1.582050	-3.320435	-0.734876
C	0.833011	-4.765051	-2.495900
C	1.870746	-4.139247	-1.818456
H	2.706102	1.649172	-0.154276
H	0.386853	3.057109	1.328567
H	1.994544	-0.452343	0.671872
H	2.754885	-0.432145	2.251717
H	1.006135	-0.584095	2.130745
H	2.826145	1.684954	3.647255
H	1.680435	2.978886	3.301829
H	1.096598	1.407535	3.832431
H	2.537858	4.222022	1.567542
H	4.659078	2.040805	-0.680264
H	5.220310	3.519665	-1.451815
H	6.066933	2.890266	-0.060751
H	5.781949	5.112470	1.237706
H	5.016825	5.784045	-0.185056
H	4.167476	5.817536	1.363031
H	-1.844103	1.077055	-1.849171
H	-1.650453	-1.235232	-1.685951
H	-3.734113	0.871755	1.417199
H	-4.276850	-1.273065	2.497084
H	-3.456267	-3.400400	1.539402
H	0.065573	-2.487082	0.527640
H	-1.294921	-5.052549	-2.634639
H	2.381532	-2.830362	-0.194057
H	1.044178	-5.403796	-3.343376
H	2.895282	-4.289489	-2.131024

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	1.347965
O1	C15	1.426532
O2	C11	1.206706
O3	C23	1.374711
O3	C20	1.370839
N4	C17	1.149929
C5	C8	1.509930
C5	C9	1.509256
C5	C6	1.497382
C5	C7	1.523057
C6	C10	1.476762
C6	H29	1.084791
C6	C7	1.517176
C7	C11	1.466692
C7	H30	1.084123
C8	H33	1.091878
C8	H31	1.087852
C8	H32	1.091370
C9	H36	1.091210
C9	H34	1.091601
C9	H35	1.088932
C10	H37	1.086209
C10	C12	1.337215
C12	C14	1.499379
C12	C13	1.497770
C13	H38	1.086760
C13	H39	1.091782
C13	H40	1.091538
C14	H43	1.089609
C14	H41	1.092931
C14	H42	1.092993
C15	H44	1.094195
C15	C17	1.462605
C15	C16	1.508619
C16	C19	1.391854
C16	C18	1.385493
C18	H45	1.082882
C18	C20	1.388197
C19	H46	1.083104
C19	C21	1.384883
C20	C22	1.384797
C21	C22	1.388690
C21	H47	1.081512
C22	H48	1.082367
C23	C24	1.390217
C23	C25	1.387632
C24	H49	1.082929
C24	C26	1.387639
C25	C27	1.387645
C25	H50	1.082619
C26	H51	1.082510
C26	C28	1.388504
C27	C28	1.388328
C27	H52	1.082036
C28	H53	1.081640

Solvation input


CPCM Dielectric	-0.03542740Eh
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	-1210.09366545	Eh
Nuclear Repulsion	2510.42647294	Eh
Electronic Energy	-3720.52013839	Eh
One Electron Energy	-6632.20664136	Eh
Two Electron Energy	2911.68650297	Eh
Potential Energy	-2414.79506148	Eh
Kinetic Energy	1204.70139602	Eh
Virial Ratio	2.00447602
Dispersion correction	-0.026980122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.51649	-33.56951	1.94698
y	13.60958	-14.00413	-0.39456
z	12.36117	-11.16081	1.20036
μ [Debye]			5.89964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09366545	Eh
Final Single Point Energy	-1210.12064557
CPCM Dielectric	-0.0354274	Eh
Nuclear Repulsion	2510.42647294	Eh
Dispersion correction	-0.026980122	Eh

Report data

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