Phenothrin_RS_CONF354_water

Title:	Phenothrin_RS_CONF354_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416756
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_CONF354_water
O	-2.184145	1.091199	-0.711206
O	-4.108930	2.189724	-0.940127
O	2.529794	-0.602231	-1.257506
C	-3.981056	-1.397861	-0.361611
C	-3.492821	-0.967589	0.979133
C	-4.155152	0.054476	0.060992
C	-5.262368	-2.194559	-0.423837
C	-3.000627	-1.785049	-1.441225
C	-2.048941	-0.984292	1.330583
C	-3.493280	1.206920	-0.576714
C	-1.410259	-0.086345	2.083089
C	0.049716	-0.227145	2.386573
C	-2.060050	1.139524	2.643129
C	-1.436683	2.185666	-1.251207
C	-0.000088	1.966164	-0.879375
C	0.636902	0.772155	-1.203489
C	0.700027	2.954246	-0.198230
C	1.967004	0.580887	-0.860816
C	2.035592	2.757698	0.126775
C	2.681447	1.577229	-0.203169
C	3.586155	-1.141546	-0.563520
C	3.573760	-1.258043	0.821035
C	4.648406	-1.633338	-1.307260
C	4.644688	-1.867057	1.458109
C	5.708145	-2.251134	-0.657286
C	5.714793	-2.364864	0.725831
H	-4.150378	-1.234109	1.803728
H	-5.172564	0.310586	0.333282
H	-5.957423	-1.908265	0.366123
H	-5.055047	-3.260944	-0.314616
H	-5.767121	-2.051449	-1.381245
H	-3.409344	-1.564947	-2.429121
H	-2.820654	-2.860958	-1.397413
H	-2.033304	-1.295539	-1.363354
H	-1.481956	-1.833557	0.957926
H	0.227894	-0.270456	3.464085
H	0.608658	0.637650	2.016803
H	0.475575	-1.123985	1.937137
H	-3.129865	1.188020	2.448399
H	-1.598091	2.039828	2.227037
H	-1.915010	1.193759	3.724844
H	-1.789714	3.134144	-0.845048
H	-1.566629	2.211414	-2.335984
H	0.106722	-0.013199	-1.730156
H	0.205939	3.878571	0.073130
H	2.583917	3.533289	0.644749
H	3.725050	1.445001	0.050407
H	2.739125	-0.885019	1.401112
H	4.643056	-1.538898	-2.385682
H	4.635317	-1.957735	2.536326
H	6.535523	-2.636034	-1.238778
H	6.545063	-2.840661	1.230115

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	1.321103
O1	C14	1.431139
O2	C10	1.215318
O3	C18	1.368891
O3	C21	1.374182
C4	C5	1.490336
C4	C8	1.508881
C4	C7	1.510086
C4	C6	1.522559
C5	C9	1.486131
C5	H27	1.087829
C5	C6	1.525215
C6	H28	1.083910
C6	C10	1.474066
C7	H31	1.091735
C7	H29	1.090460
C7	H30	1.091828
C8	H34	1.086921
C8	H33	1.091737
C8	H32	1.091528
C9	C11	1.334350
C9	H35	1.087013
C11	C13	1.496205
C11	C12	1.497816
C12	H37	1.094082
C12	H36	1.093003
C12	H38	1.089803
C13	H40	1.094114
C13	H41	1.092742
C13	H39	1.088474
C14	C15	1.500082
C14	H42	1.090507
C14	H43	1.092836
C15	C16	1.391569
C15	C17	1.389398
C16	C18	1.386787
C16	H44	1.084089
C17	H45	1.082652
C17	C19	1.388522
C18	C20	1.391268
C19	H46	1.081896
C19	C20	1.385460
C20	H47	1.082078
C21	C22	1.389503
C21	C23	1.386862
C22	H48	1.082706
C22	C24	1.386956
C23	C25	1.388231
C23	H49	1.082562
C24	H50	1.082064
C24	C26	1.388945
C25	C26	1.387801
C25	H51	1.082051
C26	H52	1.081681

Solvation input


CPCM Dielectric	-0.03138030Eh
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	-1117.84992103	Eh
Nuclear Repulsion	2322.97343594	Eh
Electronic Energy	-3440.82335697	Eh
One Electron Energy	-6135.18716840	Eh
Two Electron Energy	2694.36381143	Eh
Potential Energy	-2230.65289928	Eh
Kinetic Energy	1112.80297825	Eh
Virial Ratio	2.00453534
Dispersion correction	-0.029568224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.67413	13.00752	1.33339
y	-7.15222	6.44795	-0.70427
z	9.45117	-8.56207	0.88911
μ [Debye]			4.44955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84992103	Eh
Final Single Point Energy	-1117.87948925
CPCM Dielectric	-0.0313803	Eh
Nuclear Repulsion	2322.97343594	Eh
Dispersion correction	-0.029568224	Eh

Report data

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