Phenothrin_RS_CONF94_water

Title:	Phenothrin_RS_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409892
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_CONF94_water
O	-1.401675	0.603092	1.976734
O	-2.653075	1.492282	0.355951
O	2.921782	0.377948	-0.924323
C	-4.162033	-1.216476	0.250956
C	-2.906537	-1.455349	-0.514861
C	-2.846532	-0.838911	0.896376
C	-4.819349	-2.430586	0.867656
C	-5.169357	-0.181986	-0.187266
C	-2.515316	-0.668345	-1.706791
C	-2.337990	0.533125	1.023071
C	-1.288682	-0.694519	-2.236284
C	-0.944767	0.093766	-3.461287
C	-0.171811	-1.511910	-1.652714
C	-0.681753	1.833272	2.101739
C	0.235788	2.067750	0.934130
C	1.155864	1.085593	0.576488
C	0.176804	3.255236	0.216750
C	2.019070	1.309027	-0.486706
C	1.043161	3.465072	-0.847768
C	1.967974	2.498209	-1.204787
C	3.454435	-0.548719	-0.062654
C	3.538742	-1.857917	-0.513677
C	3.962752	-0.190411	1.180226
C	4.145269	-2.817124	0.286071
C	4.552139	-1.162803	1.975160
C	4.648200	-2.476367	1.533792
H	-2.552305	-2.482317	-0.515556
H	-2.497506	-1.510369	1.671735
H	-5.505911	-2.895221	0.157455
H	-5.393419	-2.155823	1.754357
H	-4.087944	-3.183702	1.163237
H	-5.879610	-0.642589	-0.876863
H	-4.742663	0.681814	-0.687941
H	-5.737755	0.179662	0.671431
H	-3.274982	-0.058304	-2.184528
H	-1.806647	0.621533	-3.869050
H	-0.538446	-0.551257	-4.244821
H	-0.169077	0.831706	-3.237101
H	-0.197409	-1.543999	-0.563112
H	0.798689	-1.119321	-1.954712
H	-0.215408	-2.545411	-2.007380
H	-0.109590	1.719398	3.022019
H	-1.364652	2.673767	2.236990
H	1.193891	0.155486	1.130661
H	-0.545394	4.014535	0.488204
H	0.997620	4.389401	-1.408192
H	2.645831	2.658687	-2.033515
H	3.141211	-2.121552	-1.485615
H	3.909427	0.833936	1.526483
H	4.215405	-3.837008	-0.068533
H	4.949555	-0.884745	2.942481
H	5.114955	-3.227069	2.157209

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	1.430824
O1	C10	1.338303
O2	C10	1.210087
O3	C18	1.368688
O3	C21	1.372918
C4	C7	1.512100
C4	C6	1.513164
C4	C5	1.489901
C4	C8	1.508943
C5	C9	1.480921
C5	H27	1.086344
C5	C6	1.541164
C6	H28	1.083447
C6	C10	1.468724
C7	H29	1.091622
C7	H31	1.090644
C7	H30	1.091462
C8	H33	1.085769
C8	H34	1.091433
C8	H32	1.091860
C9	C11	1.336293
C9	H35	1.085115
C11	C12	1.496764
C11	C13	1.502026
C12	H37	1.093196
C12	H36	1.089792
C12	H38	1.093851
C13	H39	1.090375
C13	H40	1.089587
C13	H41	1.093532
C14	H43	1.091364
C14	C15	1.503387
C14	H42	1.089611
C15	C16	1.392509
C15	C17	1.388609
C16	H44	1.083353
C16	C18	1.387598
C17	C19	1.388454
C17	H45	1.082494
C18	C20	1.390110
C19	C20	1.384762
C19	H46	1.081912
C20	H47	1.082605
C21	C22	1.387274
C21	C23	1.389792
C22	C24	1.388362
C22	H48	1.082681
C23	C25	1.387387
C23	H49	1.082601
C24	C26	1.387755
C24	H50	1.082047
C25	C26	1.389059
C25	H51	1.082112
C26	H52	1.081694

Solvation input


CPCM Dielectric	-0.03177364Eh
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	-1117.85224585	Eh
Nuclear Repulsion	2350.11950379	Eh
Electronic Energy	-3467.97174964	Eh
One Electron Energy	-6190.67329139	Eh
Two Electron Energy	2722.70154175	Eh
Potential Energy	-2230.65418234	Eh
Kinetic Energy	1112.80193649	Eh
Virial Ratio	2.00453837
Dispersion correction	-0.028794522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.63243	17.11667	0.48424
y	-9.80050	8.80694	-0.99356
z	-6.07933	6.98968	0.91035
μ [Debye]			3.63965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85224585	Eh
Final Single Point Energy	-1117.88104037
CPCM Dielectric	-0.03177364	Eh
Nuclear Repulsion	2350.11950379	Eh
Dispersion correction	-0.028794522	Eh

Report data

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