Phenothrin_RR_CONF277_water

Title:	Phenothrin_RR_CONF277_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417221
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_CONF277_water
O	0.167762	-2.361911	1.292314
O	-0.374487	-2.607331	-0.861104
O	1.679489	2.262003	0.132040
C	-2.696766	-0.697079	0.224330
C	-3.223448	-2.036080	-0.208252
C	-2.047664	-1.975143	0.734256
C	-3.467471	0.105451	1.242727
C	-1.992591	0.164404	-0.795160
C	-4.510449	-2.570303	0.288018
C	-0.699460	-2.353845	0.276170
C	-5.566780	-2.906208	-0.458963
C	-6.811354	-3.452476	0.173072
C	-5.628892	-2.779524	-1.950369
C	1.549932	-2.523885	0.970967
C	2.088301	-1.345870	0.206519
C	1.682224	-0.054940	0.530803
C	3.012681	-1.537620	-0.811999
C	2.179060	1.023412	-0.182575
C	3.517029	-0.446419	-1.506913
C	3.098664	0.840258	-1.208558
C	2.529012	3.338334	0.191200
C	3.799897	3.244967	0.745849
C	2.045922	4.552010	-0.276547
C	4.591625	4.381946	0.816411
C	2.845314	5.683010	-0.188666
C	4.121998	5.602959	0.350586
H	-2.966543	-2.300832	-1.228656
H	-2.244079	-2.194579	1.778524
H	-2.811307	0.821438	1.740689
H	-3.923884	-0.515053	2.012756
H	-4.263850	0.671949	0.755582
H	-1.496782	-0.409596	-1.575520
H	-1.246146	0.805002	-0.320252
H	-2.718163	0.816829	-1.284646
H	-4.591636	-2.697558	1.363877
H	-7.054553	-4.439028	-0.229961
H	-7.671949	-2.812989	-0.039570
H	-6.718217	-3.544132	1.254999
H	-6.492818	-2.177780	-2.243427
H	-5.766589	-3.758704	-2.416205
H	-4.745195	-2.321265	-2.390123
H	1.717708	-3.452856	0.422756
H	2.047242	-2.616693	1.936455
H	0.970594	0.122881	1.328201
H	3.330993	-2.539379	-1.071996
H	4.230100	-0.599484	-2.306072
H	3.478160	1.682110	-1.773304
H	4.172474	2.301181	1.123315
H	1.051562	4.609515	-0.700912
H	5.582347	4.309234	1.245491
H	2.467014	6.629309	-0.552164
H	4.745580	6.484680	0.410166

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	1.428248
O1	C10	1.335922
O2	C10	1.209651
O3	C21	1.372471
O3	C18	1.372101
C4	C7	1.508368
C4	C6	1.521448
C4	C8	1.509097
C4	C5	1.502480
C5	C6	1.508145
C5	C9	1.479206
C5	H27	1.085043
C6	H28	1.085001
C6	C10	1.473402
C7	H29	1.091400
C7	H31	1.091993
C7	H30	1.089166
C8	H33	1.092284
C8	H32	1.088239
C8	H34	1.091655
C9	H35	1.086397
C9	C11	1.336656
C11	C13	1.498065
C11	C12	1.498947
C12	H36	1.093099
C12	H37	1.093062
C12	H38	1.089790
C13	H41	1.088258
C13	H40	1.093049
C13	H39	1.092862
C14	C15	1.503975
C14	H43	1.089999
C14	H42	1.091637
C15	C16	1.391603
C15	C17	1.388750
C16	H44	1.083458
C16	C18	1.385134
C17	H45	1.082794
C17	C19	1.388522
C18	C20	1.389913
C19	H46	1.081922
C19	C20	1.385490
C20	H47	1.082437
C21	C23	1.387506
C21	C22	1.389785
C22	C24	1.387276
C22	H48	1.082602
C23	H49	1.082656
C23	C25	1.387772
C24	C26	1.388674
C24	H50	1.082094
C25	C26	1.388209
C25	H51	1.082000
C26	H52	1.081590

Solvation input


CPCM Dielectric	-0.03150745Eh
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	-1117.85638371	Eh
Nuclear Repulsion	2212.20577071	Eh
Electronic Energy	-3330.06215442	Eh
One Electron Energy	-5914.48649634	Eh
Two Electron Energy	2584.42434192	Eh
Potential Energy	-2230.66023529	Eh
Kinetic Energy	1112.80385158	Eh
Virial Ratio	2.00454036
Dispersion correction	-0.024543611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.80365	29.03786	0.23422
y	-6.76987	7.18370	0.41383
z	-2.31432	2.98853	0.67421
μ [Debye]			2.09706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85638371	Eh
Final Single Point Energy	-1117.88092732
CPCM Dielectric	-0.03150745	Eh
Nuclear Repulsion	2212.20577071	Eh
Dispersion correction	-0.024543611	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License