Phenothrin_RS_CONF326_water

Title:	Phenothrin_RS_CONF326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416767
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_RS_CONF326_water
O	-1.094045	0.909949	-1.394756
O	-1.660763	1.265412	0.735223
O	3.941120	0.494965	-0.218894
C	-1.878654	-1.850307	0.854566
C	-3.248482	-1.338636	0.588734
C	-2.085955	-0.862448	-0.287100
C	-1.569890	-3.261232	0.413859
C	-1.124414	-1.450792	2.097933
C	-3.973397	-0.430334	1.507598
C	-1.611891	0.525161	-0.221027
C	-4.938728	0.399980	1.105431
C	-5.672393	1.281385	2.066081
C	-5.319624	0.520654	-0.343430
C	-0.502673	2.212196	-1.450409
C	0.761251	2.289704	-0.640224
C	1.753117	1.331019	-0.826583
C	0.948480	3.307889	0.285507
C	2.914770	1.389238	-0.070106
C	2.127598	3.371234	1.015653
C	3.111677	2.410305	0.851714
C	3.685218	-0.791138	-0.630971
C	4.497915	-1.311175	-1.626656
C	2.697928	-1.569091	-0.038168
C	4.322433	-2.627242	-2.033160
C	2.527323	-2.879125	-0.461987
C	3.334117	-3.413355	-1.458639
H	-3.892193	-2.022339	0.039290
H	-2.042485	-1.297803	-1.278176
H	-1.853576	-3.973027	1.191560
H	-0.502789	-3.387565	0.222328
H	-2.107305	-3.531094	-0.495919
H	-1.391470	-0.472358	2.487202
H	-0.048881	-1.452925	1.908018
H	-1.317320	-2.178830	2.888244
H	-3.715986	-0.467045	2.561737
H	-5.556155	2.333945	1.794599
H	-5.321913	1.155873	3.090434
H	-6.745835	1.076775	2.046155
H	-5.512084	-0.452013	-0.800337
H	-4.520807	0.988128	-0.925892
H	-6.214131	1.128797	-0.475823
H	-1.215413	2.976935	-1.136342
H	-0.292609	2.369599	-2.508117
H	1.614438	0.546746	-1.560993
H	0.173298	4.047446	0.441125
H	2.275776	4.164986	1.735834
H	4.025314	2.449896	1.430932
H	5.265210	-0.693809	-2.075877
H	2.067652	-1.168428	0.746600
H	4.959402	-3.033162	-2.807864
H	1.759332	-3.486945	-0.001767
H	3.194421	-4.436004	-1.782366

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	1.339353
O1	C14	1.431316
O2	C10	1.210279
O3	C18	1.369400
O3	C21	1.374538
C4	C5	1.486238
C4	C8	1.508129
C4	C6	1.523890
C4	C7	1.510055
C5	C9	1.481494
C5	C6	1.531440
C5	H27	1.087981
C6	H28	1.083354
C6	C10	1.467842
C7	H30	1.091489
C7	H31	1.090567
C7	H29	1.091764
C8	H32	1.086362
C8	H34	1.091716
C8	H33	1.092174
C9	C11	1.335299
C9	H35	1.085733
C11	C12	1.495990
C11	C13	1.502945
C12	H36	1.093205
C12	H38	1.092950
C12	H37	1.089903
C13	H40	1.093573
C13	H41	1.089729
C13	H39	1.091735
C14	C15	1.503300
C14	H43	1.089793
C14	H42	1.091541
C15	C17	1.388788
C15	C16	1.391979
C16	H44	1.083362
C16	C18	1.387474
C17	H45	1.082621
C17	C19	1.388325
C18	C20	1.389641
C19	H46	1.081970
C19	C20	1.385161
C20	H47	1.082494
C21	C23	1.389737
C21	C22	1.386472
C22	H48	1.082443
C22	C24	1.388550
C23	H49	1.083346
C23	C25	1.387414
C24	C26	1.387378
C24	H50	1.081974
C25	H51	1.082154
C25	C26	1.389112
C26	H52	1.081723

Solvation input


CPCM Dielectric	-0.03313674Eh
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	-1117.85159630	Eh
Nuclear Repulsion	2313.86982533	Eh
Electronic Energy	-3431.72142164	Eh
One Electron Energy	-6117.87955543	Eh
Two Electron Energy	2686.15813379	Eh
Potential Energy	-2230.65152049	Eh
Kinetic Energy	1112.79992419	Eh
Virial Ratio	2.00453961
Dispersion correction	-0.026961629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.29904	24.72274	-0.57630
y	-8.28937	7.43532	-0.85405
z	6.22675	-7.16344	-0.93668
μ [Debye]			3.53931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8515963	Eh
Final Single Point Energy	-1117.87855793
CPCM Dielectric	-0.03313674	Eh
Nuclear Repulsion	2313.86982533	Eh
Dispersion correction	-0.026961629	Eh

Report data

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