Phenothrin_RS_CONF327_water

Title:	Phenothrin_RS_CONF327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409949
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_CONF327_water
O	-1.109584	0.869347	-1.407616
O	-1.689412	1.322079	0.700520
O	3.936872	0.491107	-0.251441
C	-1.834911	-1.798562	0.952067
C	-3.220072	-1.325157	0.691859
C	-2.083775	-0.859313	-0.220511
C	-1.499347	-3.217586	0.560669
C	-1.070538	-1.332917	2.165972
C	-3.948298	-0.406132	1.598686
C	-1.625774	0.536153	-0.217354
C	-4.952788	0.376467	1.197221
C	-5.710533	1.242080	2.153970
C	-5.382162	0.429795	-0.241997
C	-0.513309	2.165276	-1.521295
C	0.753472	2.269292	-0.718195
C	1.746798	1.307648	-0.882151
C	0.938599	3.309261	0.182848
C	2.907782	1.384833	-0.126500
C	2.116301	3.389955	0.913906
C	3.101340	2.426978	0.772723
C	3.691537	-0.795035	-0.669741
C	2.718320	-1.586147	-0.070945
C	4.500098	-1.300631	-1.676099
C	2.558175	-2.895846	-0.499322
C	4.335722	-2.616634	-2.086993
C	3.362337	-3.416247	-1.505589
H	-3.859465	-2.041509	0.180422
H	-2.047141	-1.330139	-1.195605
H	-0.433424	-3.323526	0.350431
H	-2.048753	-3.537222	-0.325499
H	-1.746763	-3.904481	1.372357
H	-1.348654	-0.342806	2.516466
H	0.001886	-1.324746	1.959405
H	-1.238386	-2.028505	2.990366
H	-3.668516	-0.408233	2.647763
H	-5.633940	2.295164	1.871546
H	-5.350866	1.138726	3.177624
H	-6.776105	0.998513	2.142758
H	-6.103527	1.227564	-0.417185
H	-5.852905	-0.505424	-0.555139
H	-4.536703	0.595211	-0.913042
H	-1.220769	2.946323	-1.237440
H	-0.305861	2.276421	-2.585283
H	1.608113	0.506300	-1.597833
H	0.160743	4.049317	0.321277
H	2.262598	4.200548	1.615460
H	4.015844	2.481395	1.349380
H	2.091706	-1.192596	0.720508
H	5.256186	-0.671413	-2.127845
H	1.801392	-3.515483	-0.036295
H	4.970217	-3.012912	-2.868640
H	3.231221	-4.439288	-1.831606

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	1.431048
O1	C10	1.339475
O2	C10	1.210050
O3	C18	1.368716
O3	C21	1.374527
C4	C5	1.486772
C4	C8	1.508197
C4	C7	1.509776
C4	C6	1.522846
C5	C9	1.482314
C5	C6	1.529902
C5	H27	1.087911
C6	H28	1.083433
C6	C10	1.468707
C7	H30	1.090554
C7	H31	1.091731
C7	H29	1.091611
C8	H32	1.086515
C8	H34	1.091623
C8	H33	1.092168
C9	H35	1.085746
C9	C11	1.335154
C11	C12	1.496273
C11	C13	1.502849
C12	H36	1.092985
C12	H38	1.093112
C12	H37	1.089913
C13	H41	1.092000
C13	H39	1.089722
C13	H40	1.092836
C14	C15	1.503504
C14	H43	1.089706
C14	H42	1.091379
C15	C17	1.388411
C15	C16	1.392242
C16	C18	1.387390
C16	H44	1.083325
C17	H45	1.082546
C17	C19	1.388503
C18	C20	1.390012
C19	H46	1.081962
C19	C20	1.384760
C20	H47	1.082503
C21	C23	1.386418
C21	C22	1.389808
C22	C24	1.387251
C22	H48	1.083478
C23	H49	1.082432
C23	C25	1.388423
C24	H50	1.082157
C24	C26	1.389269
C25	H51	1.081939
C25	C26	1.387404
C26	H52	1.081708

Solvation input


CPCM Dielectric	-0.03317762Eh
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	-1117.85155204	Eh
Nuclear Repulsion	2311.51534230	Eh
Electronic Energy	-3429.36689434	Eh
One Electron Energy	-6113.17023707	Eh
Two Electron Energy	2683.80334272	Eh
Potential Energy	-2230.65444802	Eh
Kinetic Energy	1112.80289598	Eh
Virial Ratio	2.00453688
Dispersion correction	-0.026874879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.23214	24.68834	-0.54380
y	-8.37314	7.42712	-0.94602
z	6.95463	-7.86243	-0.90780
μ [Debye]			3.60789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85155204	Eh
Final Single Point Energy	-1117.87842692
CPCM Dielectric	-0.03317762	Eh
Nuclear Repulsion	2311.5153423	Eh
Dispersion correction	-0.026874879	Eh

Report data

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