Phenothrin_RS_CONF217_water

Title:	Phenothrin_RS_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462374
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_CONF217_water
O	-1.525926	2.207064	0.215771
O	-0.525675	0.390979	1.051042
O	3.661807	0.855140	-1.481813
C	-2.740493	-1.165889	-0.479398
C	-3.339342	-0.936161	0.871912
C	-2.725775	0.238093	0.101228
C	-3.701939	-1.357381	-1.628602
C	-1.471303	-1.964198	-0.649836
C	-2.763326	-1.468988	2.119889
C	-1.482496	0.905134	0.516623
C	-3.448745	-1.822065	3.214556
C	-2.733091	-2.378246	4.409540
C	-4.932940	-1.714669	3.388785
C	-0.337644	2.991748	0.411156
C	0.624211	2.758680	-0.718094
C	1.732213	1.940575	-0.543917
C	0.374730	3.321716	-1.967904
C	2.557204	1.659302	-1.624698
C	1.221645	3.056479	-3.031781
C	2.311059	2.210303	-2.871349
C	3.521562	-0.359382	-0.857636
C	4.616357	-0.827203	-0.143510
C	2.364281	-1.123146	-0.961508
C	4.552629	-2.071835	0.466458
C	2.314888	-2.364114	-0.342165
C	3.403056	-2.844800	0.373655
H	-4.421446	-0.874538	0.866413
H	-3.452861	0.915181	-0.330808
H	-4.612792	-0.772116	-1.498793
H	-3.989487	-2.406902	-1.715080
H	-3.243697	-1.059517	-2.573706
H	-0.917120	-1.618514	-1.524766
H	-1.728489	-3.011132	-0.820999
H	-0.798625	-1.932459	0.201705
H	-1.689613	-1.607431	2.151776
H	-1.652914	-2.408744	4.267873
H	-3.073565	-3.393057	4.631582
H	-2.940421	-1.782614	5.302418
H	-5.461672	-1.356300	2.508277
H	-5.171846	-1.040623	4.215324
H	-5.355572	-2.686501	3.656133
H	0.115609	2.781508	1.380297
H	-0.688098	4.022397	0.418127
H	1.945185	1.516366	0.429453
H	-0.481864	3.969672	-2.107217
H	1.028615	3.498203	-4.000342
H	2.964791	1.985191	-3.704192
H	5.510757	-0.221702	-0.069052
H	1.508186	-0.768533	-1.521705
H	5.407941	-2.434069	1.021706
H	1.414721	-2.959228	-0.427249
H	3.355695	-3.813143	0.853252

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	1.336944
O1	C14	1.437330
O2	C10	1.210564
O3	C18	1.373769
O3	C21	1.372709
C4	C6	1.519378
C4	C7	1.510535
C4	C5	1.495805
C4	C8	1.509036
C5	C9	1.474159
C5	H27	1.083871
C5	C6	1.532740
C6	H28	1.083401
C6	C10	1.470795
C7	H31	1.091756
C7	H29	1.090431
C7	H30	1.091630
C8	H32	1.091842
C8	H34	1.085645
C8	H33	1.091564
C9	C11	1.338939
C9	H35	1.083071
C11	C13	1.498240
C11	C12	1.499828
C12	H38	1.093158
C12	H36	1.089854
C12	H37	1.093191
C13	H41	1.092955
C13	H40	1.092969
C13	H39	1.087787
C14	H43	1.088625
C14	C15	1.501563
C14	H42	1.090355
C15	C16	1.388273
C15	C17	1.393297
C16	C18	1.388457
C16	H44	1.082940
C17	C19	1.385442
C17	H45	1.083055
C18	C20	1.385037
C19	C20	1.388731
C19	H46	1.081892
C20	H47	1.082436
C21	C23	1.390476
C21	C22	1.388311
C22	H48	1.082648
C22	C24	1.387527
C23	C25	1.387814
C23	H49	1.082806
C24	C26	1.388382
C24	H50	1.082161
C25	H51	1.082451
C25	C26	1.388368
C26	H52	1.081640

Solvation input


CPCM Dielectric	-0.03036219Eh
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	-1117.85317223	Eh
Nuclear Repulsion	2292.31825875	Eh
Electronic Energy	-3410.17143098	Eh
One Electron Energy	-6075.06011737	Eh
Two Electron Energy	2664.88868639	Eh
Potential Energy	-2230.65052900	Eh
Kinetic Energy	1112.79735677	Eh
Virial Ratio	2.00454334
Dispersion correction	-0.025824485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.63988	23.14529	-1.49460
y	-16.17618	16.29803	0.12185
z	10.26852	-10.58408	-0.31556
μ [Debye]			3.89505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85317223	Eh
Final Single Point Energy	-1117.87899671
CPCM Dielectric	-0.03036219	Eh
Nuclear Repulsion	2292.31825875	Eh
Dispersion correction	-0.025824485	Eh

Report data

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