Phenothrin_RR_CONF62_water

Title:	Phenothrin_RR_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461990
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF62_water
O	0.522180	-2.322668	-0.395530
O	-0.603131	-2.955695	1.438616
O	2.668772	2.133705	0.741120
C	-3.057058	-2.584284	-0.552638
C	-2.974715	-1.476883	0.438092
C	-1.737251	-1.849153	-0.355371
C	-3.733837	-2.333645	-1.878665
C	-3.219792	-4.000468	-0.060154
C	-3.613880	-0.152289	0.226603
C	-0.585253	-2.441215	0.342858
C	-3.099038	1.008648	0.640683
C	-3.809878	2.306695	0.411612
C	-1.781703	1.118693	1.345695
C	1.789930	-2.682698	0.149171
C	2.702777	-1.488615	0.163108
C	2.216199	-0.211408	0.418629
C	4.066955	-1.677115	-0.037239
C	3.095814	0.862319	0.448376
C	4.936570	-0.599128	0.021693
C	4.456012	0.681418	0.251909
C	1.590646	2.682961	0.099965
C	0.955680	3.728088	0.760800
C	1.163993	2.283221	-1.160923
C	-0.111328	4.373826	0.155726
C	0.085018	2.931841	-1.747319
C	-0.557733	3.976385	-1.098021
H	-2.937848	-1.807687	1.473533
H	-1.470115	-1.179028	-1.164554
H	-3.568664	-1.321074	-2.246567
H	-4.811418	-2.487464	-1.793994
H	-3.361266	-3.025746	-2.635668
H	-2.745694	-4.708770	-0.742210
H	-4.281092	-4.251721	-0.013444
H	-2.805815	-4.159114	0.933429
H	-4.575945	-0.143811	-0.278390
H	-3.181369	3.000141	-0.153495
H	-4.037264	2.801022	1.359442
H	-4.743777	2.173935	-0.134187
H	-1.880623	1.711870	2.257837
H	-1.053758	1.639193	0.717817
H	-1.356419	0.155033	1.620104
H	2.206481	-3.469766	-0.480475
H	1.682028	-3.090322	1.155056
H	1.160182	-0.043289	0.595666
H	4.449490	-2.669580	-0.241114
H	5.996566	-0.751655	-0.131751
H	5.127605	1.529627	0.282108
H	1.300157	4.033331	1.740864
H	1.658833	1.481916	-1.693609
H	-0.600707	5.187530	0.674731
H	-0.247250	2.616012	-2.727608
H	-1.395066	4.477434	-1.564812

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	C14	1.426012
O1	C10	1.336293
O2	C10	1.210659
O3	C18	1.372766
O3	C21	1.369349
C4	C6	1.523556
C4	C7	1.509701
C4	C8	1.508178
C4	C5	1.488174
C5	C6	1.516405
C5	H27	1.087625
C5	C9	1.485870
C6	H28	1.084069
C6	C10	1.471448
C7	H31	1.091268
C7	H29	1.089924
C7	H30	1.091792
C8	H33	1.091635
C8	H34	1.088004
C8	H32	1.091632
C9	C11	1.335777
C9	H35	1.086581
C11	C13	1.498173
C11	C12	1.497562
C12	H38	1.089812
C12	H36	1.093269
C12	H37	1.092907
C13	H40	1.093186
C13	H41	1.088489
C13	H39	1.092542
C14	H43	1.090690
C14	C15	1.503103
C14	H42	1.090617
C15	C16	1.390434
C15	C17	1.391637
C16	H44	1.083872
C16	C18	1.388343
C17	H45	1.082998
C17	C19	1.386275
C18	C20	1.386168
C19	C20	1.386987
C19	H46	1.081851
C20	H47	1.082316
C21	C23	1.389843
C21	C22	1.390027
C22	C24	1.386217
C22	H48	1.082757
C23	H49	1.081994
C23	C25	1.388796
C24	H50	1.082115
C24	C26	1.388927
C25	C26	1.387728
C25	H51	1.082181
C26	H52	1.081698

Solvation input


CPCM Dielectric	-0.02795384Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85475010	Eh
Nuclear Repulsion	2327.73964254	Eh
Electronic Energy	-3445.59439264	Eh
One Electron Energy	-6144.74519678	Eh
Two Electron Energy	2699.15080414	Eh
Potential Energy	-2230.64803125	Eh
Kinetic Energy	1112.79328114	Eh
Virial Ratio	2.00454844
Dispersion correction	-0.028374241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.93288	23.82498	-0.10790
y	-2.26918	2.50513	0.23596
z	-3.88333	2.62835	-1.25498
μ [Debye]			3.25735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8547501	Eh
Final Single Point Energy	-1117.88312435
CPCM Dielectric	-0.02795384	Eh
Nuclear Repulsion	2327.73964254	Eh
Dispersion correction	-0.028374241	Eh

Report data

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