Cyphenothrin_RR_CONF16_water

Title:	Cyphenothrin_RR_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420339
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_CONF16_water
O	-1.036907	1.181671	1.191888
O	-0.645723	2.100700	-0.809095
O	-1.638122	-3.162688	-1.412644
N	-3.631281	0.752955	3.185158
C	2.194120	0.810340	-0.212262
C	2.271674	2.301343	-0.083740
C	1.179823	1.550047	0.650447
C	1.784361	0.232151	-1.544147
C	3.162079	-0.070249	0.538998
C	3.315796	2.980853	0.708960
C	-0.221003	1.668016	0.232859
C	4.041292	4.039202	0.332429
C	3.927805	4.730357	-0.991605
C	5.063095	4.631672	1.256251
C	-2.420285	1.144647	0.902299
C	-2.821702	0.026476	-0.040451
C	-3.077803	0.932627	2.193386
C	-1.980060	-1.055895	-0.260707
C	-4.074099	0.089645	-0.633421
C	-2.407275	-2.081512	-1.095317
C	-4.489600	-0.949958	-1.452301
C	-3.665322	-2.037106	-1.686023
C	-0.485174	-3.435390	-0.710302
C	0.708700	-3.462403	-1.413355
C	-0.526115	-3.737487	0.644166
C	1.880863	-3.798148	-0.748617
C	0.653634	-4.059337	1.299012
C	1.858652	-4.090598	0.607797
H	1.926149	2.831930	-0.964533
H	1.318189	1.417103	1.717642
H	1.193020	0.917050	-2.148137
H	2.678303	-0.017853	-2.118426
H	1.212708	-0.689036	-1.414671
H	4.097418	-0.169280	-0.015016
H	3.399506	0.308518	1.532012
H	2.743420	-1.071499	0.660681
H	3.499506	2.572344	1.698528
H	3.628561	5.772810	-0.857074
H	4.899027	4.752706	-1.491868
H	3.218206	4.265592	-1.672858
H	6.057755	4.613948	0.803771
H	4.839137	5.681021	1.464835
H	5.115564	4.102718	2.207427
H	-2.772540	2.105353	0.511805
H	-1.006005	-1.101233	0.208055
H	-4.721675	0.938830	-0.454538
H	-5.466279	-0.913439	-1.915737
H	-3.987763	-2.845907	-2.329082
H	0.720438	-3.228428	-2.470215
H	-1.465259	-3.722388	1.183027
H	2.813892	-3.822397	-1.295966
H	0.627463	-4.292314	2.355220
H	2.774395	-4.346421	1.123822

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	1.413848
O1	C11	1.349803
O2	C11	1.205517
O3	C23	1.377294
O3	C20	1.364271
N4	C17	1.149883
C5	C6	1.498540
C5	C8	1.508682
C5	C9	1.508898
C5	C7	1.523231
C6	C10	1.476583
C6	H29	1.084761
C6	C7	1.515129
C7	C11	1.466496
C7	H30	1.084308
C8	H31	1.087922
C8	H33	1.091850
C8	H32	1.091527
C9	H34	1.091603
C9	H35	1.088996
C9	H36	1.092055
C10	H37	1.086220
C10	C12	1.337244
C12	C13	1.497879
C12	C14	1.499516
C13	H39	1.092719
C13	H40	1.087954
C13	H38	1.092865
C14	H41	1.092886
C14	H43	1.089624
C14	H42	1.093068
C15	H44	1.095228
C15	C17	1.464305
C15	C16	1.516647
C16	C19	1.387120
C16	C18	1.388669
C18	H45	1.081932
C18	C20	1.389596
C19	C21	1.387076
C19	H46	1.082806
C20	C22	1.390535
C21	H47	1.081669
C21	C22	1.384179
C22	H48	1.082429
C23	C25	1.388352
C23	C24	1.385766
C24	H49	1.082513
C24	C26	1.388729
C25	C27	1.387162
C25	H50	1.082862
C26	H51	1.081999
C26	C28	1.387761
C27	H52	1.081914
C27	C28	1.389541
C28	H53	1.081810

Solvation input


CPCM Dielectric	-0.03633753Eh
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	-1210.09352459	Eh
Nuclear Repulsion	2544.04816709	Eh
Electronic Energy	-3754.14169168	Eh
One Electron Energy	-6699.30721201	Eh
Two Electron Energy	2945.16552033	Eh
Potential Energy	-2414.78231127	Eh
Kinetic Energy	1204.68878668	Eh
Virial Ratio	2.00448642
Dispersion correction	-0.028322967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.70268	-32.83065	1.87203
y	14.26656	-14.33359	-0.06703
z	-3.84846	3.15095	-0.69751
μ [Debye]			5.08073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09352459	Eh
Final Single Point Energy	-1210.12184756
CPCM Dielectric	-0.03633753	Eh
Nuclear Repulsion	2544.04816709	Eh
Dispersion correction	-0.028322967	Eh

Report data

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