Phenothrin_RS_CONF248_water

Title:	Phenothrin_RS_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409975
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_CONF248_water
O	-1.850357	1.236277	-0.688353
O	-3.943975	1.836108	-1.150128
O	2.989434	0.915251	0.608182
C	-2.755390	-1.637844	-0.570903
C	-3.003470	-1.111622	0.805402
C	-3.567671	-0.364051	-0.396072
C	-3.575340	-2.832853	-1.000731
C	-1.374184	-1.633509	-1.181552
C	-1.965108	-0.510001	1.681809
C	-3.150110	0.994290	-0.782671
C	-0.933485	-1.165930	2.219007
C	0.028828	-0.473384	3.134359
C	-0.642941	-2.612827	1.970144
C	-1.388769	2.552329	-0.983506
C	0.112062	2.565560	-0.948188
C	0.847672	1.682998	-0.166476
C	0.777227	3.533534	-1.698036
C	2.234993	1.759930	-0.172005
C	2.159224	3.617362	-1.668208
C	2.901948	2.720409	-0.912991
C	2.900316	-0.440314	0.437973
C	2.364994	-1.040394	-0.695168
C	3.419137	-1.218027	1.467877
C	2.339949	-2.427126	-0.779580
C	3.393384	-2.599568	1.363970
C	2.847790	-3.213827	0.243491
H	-3.787251	-1.632785	1.351188
H	-4.634438	-0.483796	-0.543827
H	-3.669162	-2.871311	-2.087777
H	-4.580925	-2.812140	-0.579175
H	-3.096322	-3.758978	-0.676064
H	-0.674019	-0.970750	-0.681475
H	-1.411300	-1.359074	-2.237350
H	-0.959675	-2.641650	-1.125756
H	-2.100744	0.532595	1.954939
H	1.048891	-0.543622	2.748592
H	0.040681	-0.943695	4.121184
H	-0.212053	0.581431	3.264679
H	-1.396252	-3.104558	1.357452
H	-0.576918	-3.154619	2.917330
H	0.326514	-2.735077	1.479728
H	-1.791247	3.256129	-0.249482
H	-1.736085	2.868672	-1.968846
H	0.357947	0.933192	0.444004
H	0.209225	4.222859	-2.310773
H	2.666526	4.373451	-2.252504
H	3.983173	2.766294	-0.899950
H	1.970713	-0.450833	-1.512129
H	3.839406	-0.739493	2.343528
H	1.915989	-2.889397	-1.661545
H	3.796763	-3.197753	2.170533
H	2.819289	-4.292505	0.169534

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	1.325448
O1	C14	1.425543
O2	C10	1.214044
O3	C18	1.375266
O3	C21	1.369113
C4	C5	1.494212
C4	C7	1.511660
C4	C8	1.510179
C4	C6	1.520827
C5	C9	1.486012
C5	C6	1.523393
C5	H27	1.088028
C6	H28	1.083588
C6	C10	1.472721
C7	H30	1.090569
C7	H29	1.091765
C7	H31	1.092051
C8	H33	1.091513
C8	H34	1.091457
C8	H32	1.086074
C9	H35	1.086280
C9	C11	1.335317
C11	C12	1.497844
C11	C13	1.496616
C12	H36	1.092830
C12	H37	1.093232
C12	H38	1.089790
C13	H40	1.093188
C13	H39	1.088425
C13	H41	1.093296
C14	H43	1.091603
C14	H42	1.093670
C14	C15	1.501305
C15	C17	1.393445
C15	C16	1.389644
C16	C18	1.389463
C16	H44	1.083848
C17	C19	1.384858
C17	H45	1.083163
C18	C20	1.384344
C19	H46	1.081863
C19	C20	1.387990
C20	H47	1.082277
C21	C23	1.390940
C21	C22	1.389487
C22	H48	1.081880
C22	C24	1.389524
C23	H49	1.082768
C23	C25	1.385682
C24	H50	1.082266
C24	C26	1.386894
C25	C26	1.389410
C25	H51	1.082166
C26	H52	1.081586

Solvation input


CPCM Dielectric	-0.02911537Eh
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	-1117.85076710	Eh
Nuclear Repulsion	2399.73629066	Eh
Electronic Energy	-3517.58705777	Eh
One Electron Energy	-6288.35148145	Eh
Two Electron Energy	2770.76442368	Eh
Potential Energy	-2230.64622501	Eh
Kinetic Energy	1112.79545790	Eh
Virial Ratio	2.00454289
Dispersion correction	-0.032485932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.87863	7.69446	0.81582
y	-17.69215	16.60228	-1.08987
z	5.01331	-4.95431	0.05901
μ [Debye]			3.46363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8507671	Eh
Final Single Point Energy	-1117.88325303
CPCM Dielectric	-0.02911537	Eh
Nuclear Repulsion	2399.73629066	Eh
Dispersion correction	-0.032485932	Eh

Report data

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