Cyphenothrin_RR_CONF110_water

Title:	Cyphenothrin_RR_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413549
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_CONF110_water
O	-1.134596	1.949997	-0.601948
O	0.556300	0.487666	-0.576758
O	-2.124281	-3.771620	0.030949
N	-4.086821	2.241402	-2.039758
C	1.367845	2.381975	1.849452
C	2.301625	2.557403	0.690126
C	0.807362	2.637313	0.456964
C	1.245451	1.013701	2.474486
C	1.185970	3.502274	2.843484
C	3.111917	3.775894	0.491696
C	0.117021	1.571401	-0.279648
C	4.406654	3.823871	0.161618
C	5.279612	2.625713	-0.053641
C	5.097332	5.139408	-0.038979
C	-1.953523	0.968386	-1.227961
C	-2.348014	-0.132063	-0.271100
C	-3.136709	1.699036	-1.684955
C	-2.054904	-1.447158	-0.593157
C	-2.969334	0.182606	0.932655
C	-2.373830	-2.454071	0.308365
C	-3.298294	-0.835830	1.812215
C	-2.995338	-2.156380	1.510841
C	-0.920572	-4.129137	-0.528078
C	-0.938127	-5.177059	-1.437192
C	0.275304	-3.517103	-0.171198
C	0.254513	-5.618029	-1.992536
C	1.458322	-3.963067	-0.743136
C	1.456025	-5.010668	-1.654302
H	2.753169	1.632151	0.348782
H	0.388626	3.627310	0.313403
H	0.234229	0.844264	2.850091
H	1.492617	0.203338	1.791682
H	1.926745	0.939551	3.323909
H	1.186500	4.487287	2.379277
H	0.239134	3.388580	3.374116
H	1.985591	3.482387	3.586445
H	2.589580	4.720045	0.615572
H	4.812318	1.683619	0.221553
H	5.582613	2.553644	-1.100327
H	6.200658	2.718159	0.524878
H	5.525500	5.206638	-1.042529
H	4.422459	5.984200	0.096248
H	5.930303	5.255886	0.658903
H	-1.464254	0.549344	-2.112925
H	-1.574430	-1.679151	-1.536002
H	-3.198429	1.210601	1.184806
H	-3.784414	-0.602338	2.749756
H	-3.239701	-2.950024	2.204975
H	-1.877123	-5.645450	-1.703339
H	0.295621	-2.702972	0.542710
H	0.238891	-6.436581	-2.700097
H	2.389390	-3.485416	-0.467805
H	2.383161	-5.352059	-2.094483

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	1.346758
O1	C15	1.423409
O2	C11	1.206533
O3	C23	1.374498
O3	C20	1.369368
N4	C17	1.150113
C5	C8	1.509245
C5	C6	1.498919
C5	C9	1.508724
C5	C7	1.522617
C6	H29	1.084665
C6	C10	1.476708
C6	C7	1.514454
C7	H30	1.084455
C7	C11	1.468106
C8	H33	1.091412
C8	H32	1.088118
C8	H31	1.091951
C9	H36	1.091687
C9	H34	1.088916
C9	H35	1.091327
C10	C12	1.337011
C10	H37	1.086095
C12	C13	1.497990
C12	C14	1.499304
C13	H40	1.091584
C13	H38	1.087031
C13	H39	1.092042
C14	H42	1.089685
C14	H41	1.093142
C14	H43	1.092908
C15	C16	1.510693
C15	H44	1.094597
C15	C17	1.463770
C16	C19	1.390712
C16	C18	1.385319
C18	H45	1.083343
C18	C20	1.388643
C19	C21	1.385299
C19	H46	1.082977
C20	C22	1.385944
C21	H47	1.081580
C21	C22	1.387970
C22	H48	1.082315
C23	C25	1.389989
C23	C24	1.387421
C24	C26	1.387534
C24	H49	1.082561
C25	H50	1.082999
C25	C27	1.387634
C26	H51	1.082088
C26	C28	1.388136
C27	C28	1.388415
C27	H52	1.082056
C28	H53	1.081614

Solvation input


CPCM Dielectric	-0.03586119Eh
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	-1210.09338839	Eh
Nuclear Repulsion	2481.70124233	Eh
Electronic Energy	-3691.79463072	Eh
One Electron Energy	-6574.87938551	Eh
Two Electron Energy	2883.08475480	Eh
Potential Energy	-2414.79366788	Eh
Kinetic Energy	1204.70027950	Eh
Virial Ratio	2.00447672
Dispersion correction	-0.025883336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.19694	-31.30421	1.89273
y	18.46967	-18.37556	0.09411
z	13.02190	-11.86867	1.15323
μ [Debye]			5.63869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09338839	Eh
Final Single Point Energy	-1210.11927172
CPCM Dielectric	-0.03586119	Eh
Nuclear Repulsion	2481.70124233	Eh
Dispersion correction	-0.025883336	Eh

Report data

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