Cyphenothrin_RS_CONF13_water

Title:	Cyphenothrin_RS_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420140
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_CONF13_water
O	-2.585532	3.420667	0.496545
O	-1.208058	-1.642885	-0.650443
O	-2.429516	-0.756169	0.993515
O	3.178147	0.695157	0.895394
N	0.767858	-4.246595	-1.063239
C	-3.102394	1.473036	-0.954679
C	-4.146274	0.470292	-1.295717
C	-2.685965	0.037160	-1.257530
C	-2.916801	2.035164	0.418039
C	-1.605232	2.460849	0.906701
C	-5.142545	-0.021699	-0.275791
C	-4.730765	0.545467	-2.686778
C	-2.140322	-0.792733	-0.177506
C	-1.320049	2.406807	2.382003
C	-0.387524	2.363576	0.028280
C	-0.552272	-2.460099	0.313529
C	0.403495	-1.683026	1.188507
C	0.178385	-3.455070	-0.472826
C	1.374240	-0.886192	0.592689
C	0.293341	-1.758206	2.568192
C	2.236391	-0.156430	1.398421
C	1.165069	-1.023326	3.360023
C	2.136989	-0.223398	2.783580
C	3.696019	0.479269	-0.361777
C	4.284040	-0.733618	-0.696539
C	3.667184	1.532143	-1.262224
C	4.845535	-0.885872	-1.955546
C	4.244577	1.370042	-2.514895
C	4.828839	0.161880	-2.867900
H	-2.834189	2.162906	-1.748194
H	-2.220846	-0.125530	-2.221913
H	-3.646275	1.728103	1.164228
H	-6.020556	0.626105	-0.290855
H	-5.475263	-1.029203	-0.529804
H	-4.774108	-0.045375	0.745493
H	-5.094026	-0.431452	-3.009673
H	-4.000539	0.891616	-3.418778
H	-5.574589	1.237418	-2.705060
H	-2.232976	2.439242	2.976837
H	-0.680259	3.236361	2.688473
H	-0.794346	1.480903	2.623488
H	0.090533	1.392218	0.156999
H	0.344652	3.124303	0.306310
H	-0.616865	2.487724	-1.028872
H	-1.276596	-2.999132	0.932500
H	1.443359	-0.827561	-0.487207
H	-0.468182	-2.379706	3.020923
H	1.087762	-1.073617	4.437685
H	2.815106	0.351905	3.400766
H	4.308285	-1.549867	0.014854
H	3.205044	2.470869	-0.983766
H	5.304184	-1.829346	-2.220647
H	4.227576	2.192205	-3.218160
H	5.272506	0.037374	-3.846548

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	1.431945
O1	C9	1.426717
O2	C13	1.347421
O2	C16	1.423775
O3	C13	1.206756
O4	C21	1.365702
O4	C24	1.376691
N5	C18	1.150034
C6	C9	1.494921
C6	H30	1.085136
C6	C8	1.525409
C6	C7	1.487107
C7	C8	1.523668
C7	C12	1.510739
C7	C11	1.508264
C8	H31	1.082977
C8	C13	1.467277
C9	H32	1.087758
C9	C10	1.462946
C10	C14	1.503584
C10	C15	1.504626
C11	H33	1.091229
C11	H34	1.091003
C11	H35	1.085968
C12	H36	1.091142
C12	H38	1.091407
C12	H37	1.090355
C14	H40	1.091520
C14	H41	1.091777
C14	H39	1.090099
C15	H43	1.091828
C15	H42	1.090249
C15	H44	1.088844
C16	H45	1.094681
C16	C17	1.510933
C16	C18	1.463619
C17	C20	1.386116
C17	C19	1.390068
C19	C21	1.387466
C19	H46	1.083693
C20	H47	1.082194
C20	C22	1.388148
C21	C23	1.390335
C22	C23	1.384485
C22	H48	1.081601
C23	H49	1.082467
C24	C26	1.385706
C24	C25	1.388859
C25	H50	1.083019
C25	C27	1.386923
C26	C28	1.388828
C26	H51	1.082737
C27	H52	1.082026
C27	C29	1.389407
C28	C29	1.387671
C28	H53	1.082046
C29	H54	1.081709

Solvation input


CPCM Dielectric	-0.04139937Eh
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	-1285.31788793	Eh
Nuclear Repulsion	2797.16102578	Eh
Electronic Energy	-4082.47891371	Eh
One Electron Energy	-7308.42559066	Eh
Two Electron Energy	3225.94667694	Eh
Potential Energy	-2564.98700122	Eh
Kinetic Energy	1279.66911329	Eh
Virial Ratio	2.00441425
Dispersion correction	-0.031791012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.55221	16.12858	-0.42363
y	12.92702	-12.87774	0.04928
z	-2.99147	2.86310	-0.12837
μ [Debye]			1.13209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31788793	Eh
Final Single Point Energy	-1285.34967894
CPCM Dielectric	-0.04139937	Eh
Nuclear Repulsion	2797.16102578	Eh
Dispersion correction	-0.031791012	Eh

Report data

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