Phenothrin_RS_CONF22_water

Title:	Phenothrin_RS_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462376
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_RS_CONF22_water
O	-2.049811	1.255069	-0.674356
O	-1.766765	1.804922	1.464883
O	2.980812	0.919687	-0.384662
C	-3.360234	-1.326831	0.254070
C	-1.902994	-1.670813	0.249286
C	-2.393321	-0.412400	0.979870
C	-4.248080	-2.141135	1.166284
C	-4.068394	-0.917806	-1.014616
C	-1.066039	-1.629209	-0.964484
C	-2.043009	0.974179	0.625646
C	-0.145494	-2.535260	-1.316122
C	0.637060	-2.366274	-2.583541
C	0.183489	-3.780678	-0.551654
C	-1.608325	2.547664	-1.084552
C	-0.146561	2.776659	-0.813395
C	0.747836	1.715547	-0.768800
C	0.318263	4.073650	-0.618723
C	2.079972	1.953665	-0.464674
C	1.663187	4.301708	-0.370539
C	2.553108	3.241375	-0.271612
C	2.713927	-0.162175	0.414370
C	3.451129	-1.310912	0.148262
C	1.804805	-0.137624	1.466398
C	3.282778	-2.433446	0.943611
C	1.639423	-1.275893	2.245251
C	2.373985	-2.425215	1.994072
H	-1.628833	-2.446075	0.956251
H	-2.404571	-0.520122	2.058195
H	-4.571385	-3.055944	0.665943
H	-5.142677	-1.579588	1.442964
H	-3.736363	-2.427476	2.085848
H	-4.872733	-0.212841	-0.797958
H	-4.524041	-1.801721	-1.464585
H	-3.426552	-0.471908	-1.767933
H	-1.224694	-0.804555	-1.647918
H	0.537703	-3.243107	-3.228683
H	1.703964	-2.261887	-2.366582
H	0.322519	-1.490797	-3.151431
H	-0.200754	-4.657045	-1.081499
H	-0.222639	-3.803031	0.457548
H	1.264206	-3.915859	-0.479534
H	-2.211836	3.328738	-0.617748
H	-1.808510	2.576206	-2.155682
H	0.414625	0.698189	-0.939222
H	-0.375218	4.904968	-0.650790
H	2.019782	5.312224	-0.221615
H	3.597387	3.410711	-0.042985
H	4.156461	-1.319124	-0.673309
H	1.225722	0.747938	1.692387
H	3.862028	-3.322932	0.733080
H	0.928354	-1.252859	3.060838
H	2.238842	-3.305497	2.607871

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	1.426174
O1	C10	1.330019
O2	C10	1.212750
O3	C18	1.373690
O3	C21	1.371169
C4	C7	1.511124
C4	C5	1.497296
C4	C8	1.509422
C4	C6	1.515879
C5	C9	1.474945
C5	H27	1.084433
C5	C6	1.535505
C6	H28	1.083751
C6	C10	1.473362
C7	H31	1.090616
C7	H30	1.091875
C7	H29	1.091670
C8	H33	1.091509
C8	H32	1.091273
C8	H34	1.085483
C9	H35	1.082732
C9	C11	1.338649
C11	C13	1.497901
C11	C12	1.499099
C12	H38	1.089906
C12	H36	1.093122
C12	H37	1.093733
C13	H41	1.091524
C13	H39	1.093800
C13	H40	1.088085
C14	H43	1.090050
C14	C15	1.504234
C14	H42	1.091883
C15	C16	1.388486
C15	C17	1.391454
C16	H44	1.084016
C16	C18	1.387004
C17	C19	1.386516
C17	H45	1.083067
C18	C20	1.385398
C19	C20	1.387823
C19	H46	1.081888
C20	H47	1.082342
C21	C23	1.390636
C21	C22	1.390639
C22	C24	1.386003
C22	H48	1.082839
C23	H49	1.081956
C23	C25	1.389107
C24	C26	1.389043
C24	H50	1.082146
C25	H51	1.082281
C25	C26	1.386944
C26	H52	1.081623

Solvation input


CPCM Dielectric	-0.03198323Eh
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	-1117.85099725	Eh
Nuclear Repulsion	2416.64402211	Eh
Electronic Energy	-3534.49501936	Eh
One Electron Energy	-6323.22363861	Eh
Two Electron Energy	2788.72861925	Eh
Potential Energy	-2230.65244612	Eh
Kinetic Energy	1112.80144887	Eh
Virial Ratio	2.00453769
Dispersion correction	-0.031559257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.36493	12.57254	-0.79239
y	-20.06804	19.08545	-0.98260
z	-4.96215	4.09021	-0.87194
μ [Debye]			3.89953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85099725	Eh
Final Single Point Energy	-1117.88255651
CPCM Dielectric	-0.03198323	Eh
Nuclear Repulsion	2416.64402211	Eh
Dispersion correction	-0.031559257	Eh

Report data

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