Phenothrin_RR_CONF231_water

Title:	Phenothrin_RR_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410412
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF231_water
O	-0.056901	-2.616001	0.694193
O	-0.395865	-1.956943	-1.415245
O	2.456432	1.659942	1.325244
C	-2.411115	-0.070136	0.207902
C	-3.136482	-1.033758	-0.670990
C	-2.065981	-1.555483	0.255220
C	-3.097601	0.467852	1.438591
C	-1.455495	0.916834	-0.418734
C	-4.557409	-1.402576	-0.433854
C	-0.785317	-2.049075	-0.273198
C	-5.063950	-2.628690	-0.586757
C	-6.512709	-2.913060	-0.333725
C	-4.249774	-3.811381	-1.013183
C	1.292326	-2.961647	0.381488
C	2.135836	-1.746196	0.112580
C	1.917908	-0.568663	0.820114
C	3.144878	-1.794803	-0.840569
C	2.701313	0.544761	0.565128
C	3.936499	-0.677892	-1.072118
C	3.723447	0.500979	-0.375094
C	2.433342	2.900392	0.741606
C	1.935852	3.117059	-0.538147
C	2.880476	3.961706	1.517036
C	1.902469	4.411095	-1.039339
C	2.829655	5.250349	1.006383
C	2.347249	5.481493	-0.274878
H	-2.837046	-0.995443	-1.716278
H	-2.405489	-2.065239	1.150165
H	-2.359616	0.777440	2.180770
H	-3.750722	-0.267354	1.908698
H	-3.702711	1.342615	1.191466
H	-0.662067	1.193154	0.279147
H	-1.993345	1.830583	-0.679307
H	-0.990820	0.544864	-1.329994
H	-5.225783	-0.600679	-0.132173
H	-7.054653	-2.028705	0.000625
H	-6.629010	-3.689419	0.426832
H	-7.002156	-3.289908	-1.235247
H	-4.240737	-4.576047	-0.232023
H	-3.217688	-3.562901	-1.252173
H	-4.692146	-4.280861	-1.895345
H	1.334120	-3.657628	-0.458766
H	1.651516	-3.489644	1.265114
H	1.135889	-0.500272	1.566820
H	3.310162	-2.703020	-1.406428
H	4.726077	-0.721892	-1.810703
H	4.344273	1.367216	-0.564630
H	1.572277	2.295270	-1.142242
H	3.260781	3.778070	2.513917
H	1.517326	4.580000	-2.036492
H	3.176908	6.075453	1.614298
H	2.314928	6.486741	-0.672952

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	1.427469
O1	C10	1.337101
O2	C10	1.210137
O3	C21	1.371088
O3	C18	1.371631
C4	C7	1.508406
C4	C5	1.492373
C4	C8	1.509964
C4	C6	1.525651
C5	C9	1.487042
C5	H27	1.088006
C5	C6	1.508653
C6	H28	1.084455
C6	C10	1.470700
C7	H29	1.091465
C7	H31	1.091989
C7	H30	1.089998
C8	H33	1.091842
C8	H34	1.088430
C8	H32	1.092208
C9	H35	1.086634
C9	C11	1.335410
C11	C12	1.497930
C11	C13	1.497825
C12	H37	1.093026
C12	H36	1.089760
C12	H38	1.092847
C13	H40	1.088145
C13	H41	1.092847
C13	H39	1.093164
C14	C15	1.503709
C14	H43	1.090226
C14	H42	1.091862
C15	C16	1.390928
C15	C17	1.388892
C16	C18	1.385083
C16	H44	1.083421
C17	H45	1.082762
C17	C19	1.388441
C18	C20	1.389494
C19	C20	1.385991
C19	H46	1.082071
C20	H47	1.082458
C21	C23	1.388383
C21	C22	1.390039
C22	C24	1.388106
C22	H48	1.082799
C23	H49	1.082648
C23	C25	1.387065
C24	H50	1.082210
C24	C26	1.388518
C25	H51	1.082101
C25	C26	1.388443
C26	H52	1.081680

Solvation input


CPCM Dielectric	-0.02961167Eh
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	-1117.85480748	Eh
Nuclear Repulsion	2266.70692144	Eh
Electronic Energy	-3384.56172892	Eh
One Electron Energy	-6023.36260400	Eh
Two Electron Energy	2638.80087508	Eh
Potential Energy	-2230.65775534	Eh
Kinetic Energy	1112.80294785	Eh
Virial Ratio	2.00453976
Dispersion correction	-0.026389288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.74137	26.52902	-0.21235
y	-5.77158	5.70340	-0.06818
z	-2.11554	2.55626	0.44073
μ [Debye]			1.25551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85480748	Eh
Final Single Point Energy	-1117.88119677
CPCM Dielectric	-0.02961167	Eh
Nuclear Repulsion	2266.70692144	Eh
Dispersion correction	-0.026389288	Eh

Report data

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