Phenothrin_RR_CONF95_water

Title:	Phenothrin_RR_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417178
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_CONF95_water
O	0.139212	-2.362010	0.085589
O	-0.427725	-1.026331	-1.618916
O	3.173554	1.523534	1.255696
C	-2.271415	0.194797	0.657219
C	-3.087582	-0.575974	-0.319512
C	-1.862523	-1.228533	0.292603
C	-2.773756	0.371902	2.069300
C	-1.462274	1.370289	0.170521
C	-4.443009	-1.090160	0.003288
C	-0.676823	-1.500245	-0.533306
C	-5.029655	-2.123107	-0.607020
C	-6.418725	-2.553366	-0.250641
C	-4.365937	-2.929742	-1.679470
C	1.366804	-2.711863	-0.538189
C	2.475225	-1.727325	-0.272140
C	2.274178	-0.517851	0.375486
C	3.760908	-2.074438	-0.685322
C	3.351622	0.336108	0.585065
C	4.826366	-1.224048	-0.450139
C	4.629178	-0.002591	0.182313
C	2.278476	2.438290	0.761438
C	1.996890	2.556632	-0.594461
C	1.685394	3.291388	1.683817
C	1.107435	3.534947	-1.018212
C	0.804779	4.268060	1.243259
C	0.507741	4.393413	-0.107520
H	-2.942727	-0.278481	-1.355105
H	-2.043686	-1.960602	1.071061
H	-3.457072	1.221246	2.129723
H	-1.939622	0.571966	2.744122
H	-3.297715	-0.506502	2.445043
H	-0.557521	1.494932	0.768431
H	-2.050716	2.283792	0.273741
H	-1.172620	1.290436	-0.874606
H	-4.997984	-0.563311	0.774212
H	-6.431595	-3.592453	0.087775
H	-7.079506	-2.504435	-1.119716
H	-6.850625	-1.935770	0.536506
H	-4.933561	-2.873881	-2.611763
H	-4.337589	-3.986470	-1.402098
H	-3.345772	-2.612144	-1.889175
H	1.234429	-2.851313	-1.613229
H	1.633156	-3.682053	-0.119436
H	1.298947	-0.222350	0.741229
H	3.927221	-3.021901	-1.183454
H	5.821367	-1.506793	-0.765731
H	5.456454	0.671169	0.362868
H	2.459344	1.900830	-1.320894
H	1.913054	3.189554	2.737372
H	0.885760	3.623476	-2.073792
H	0.342788	4.928901	1.965038
H	-0.185202	5.151696	-0.446522

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	1.420732
O1	C10	1.338500
O2	C10	1.210452
O3	C18	1.375294
O3	C21	1.371945
C4	C5	1.488026
C4	C8	1.507768
C4	C7	1.509200
C4	C6	1.525125
C5	H27	1.087170
C5	C9	1.485183
C5	C6	1.517000
C6	C10	1.470319
C6	H28	1.083855
C7	H31	1.089637
C7	H30	1.091416
C7	H29	1.091768
C8	H32	1.091609
C8	H33	1.091516
C8	H34	1.087459
C9	C11	1.335518
C9	H35	1.086228
C11	C13	1.497107
C11	C12	1.497212
C12	H38	1.089754
C12	H36	1.092883
C12	H37	1.092848
C13	H41	1.088844
C13	H40	1.092892
C13	H39	1.092926
C14	C15	1.506219
C14	H42	1.092099
C14	H43	1.089755
C15	C16	1.386603
C15	C17	1.394341
C16	C18	1.390703
C16	H44	1.082665
C17	H45	1.083274
C17	C19	1.383356
C18	C20	1.381693
C19	H46	1.081467
C19	C20	1.389545
C20	H47	1.082099
C21	C23	1.389354
C21	C22	1.389877
C22	H48	1.082425
C22	C24	1.388451
C23	H49	1.082671
C23	C25	1.386889
C24	H50	1.082232
C24	C26	1.387788
C25	H51	1.082179
C25	C26	1.388722
C26	H52	1.081705

Solvation input


CPCM Dielectric	-0.02963044Eh
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	-1117.85600094	Eh
Nuclear Repulsion	2307.02967676	Eh
Electronic Energy	-3424.88567770	Eh
One Electron Energy	-6103.99962022	Eh
Two Electron Energy	2679.11394252	Eh
Potential Energy	-2230.65992158	Eh
Kinetic Energy	1112.80392064	Eh
Virial Ratio	2.00453996
Dispersion correction	-0.027753058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.66641	28.08787	-0.57854
y	-5.04626	4.27023	-0.77603
z	-0.62553	0.96272	0.33719
μ [Debye]			2.60535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85600094	Eh
Final Single Point Energy	-1117.883754
CPCM Dielectric	-0.02963044	Eh
Nuclear Repulsion	2307.02967676	Eh
Dispersion correction	-0.027753058	Eh

Report data

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