Phenothrin_RR_CONF13_water

Title:	Phenothrin_RR_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417261
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_CONF13_water
O	0.702311	-2.313924	-1.239472
O	0.188617	-2.179042	0.932417
O	2.998523	2.063257	-0.150183
C	-2.732636	-2.317480	-0.290367
C	-2.428760	-0.928482	0.184881
C	-1.449180	-1.629478	-0.730723
C	-3.771084	-2.516675	-1.366914
C	-2.694514	-3.446133	0.708813
C	-3.157961	0.254671	-0.322939
C	-0.133108	-2.057832	-0.227734
C	-3.894822	1.095745	0.409166
C	-4.576047	2.271548	-0.222999
C	-4.101201	0.973785	1.887417
C	2.036252	-2.702329	-0.920988
C	2.840851	-1.593804	-0.300098
C	2.535769	-0.262049	-0.545580
C	3.927131	-1.911949	0.509423
C	3.286145	0.737029	0.059238
C	4.695934	-0.903260	1.069362
C	4.373217	0.430521	0.861928
C	1.691182	2.478723	-0.081995
C	1.308533	3.498714	-0.941108
C	0.789055	1.946849	0.833433
C	0.011746	3.990768	-0.882494
C	-0.505264	2.443881	0.874313
C	-0.903059	3.462522	0.017520
H	-2.112589	-0.876885	1.221821
H	-1.446315	-1.304523	-1.765643
H	-3.746361	-1.735039	-2.125071
H	-4.772512	-2.528043	-0.932077
H	-3.619571	-3.472196	-1.872140
H	-2.032958	-3.254766	1.550753
H	-2.381795	-4.379232	0.235858
H	-3.695587	-3.604899	1.114108
H	-3.084379	0.442047	-1.390430
H	-5.659692	2.216294	-0.089975
H	-4.370162	2.342441	-1.290819
H	-4.256974	3.206562	0.245248
H	-5.167230	0.901936	2.118086
H	-3.736814	1.866398	2.402902
H	-3.610950	0.108723	2.329352
H	2.471124	-2.996385	-1.876578
H	2.038699	-3.583821	-0.276303
H	1.705860	0.006601	-1.188141
H	4.166571	-2.949387	0.708050
H	5.539543	-1.155204	1.698179
H	4.951854	1.220576	1.322762
H	2.020383	3.904429	-1.648790
H	1.081716	1.153442	1.509494
H	-0.283719	4.785403	-1.554936
H	-1.205891	2.029106	1.587730
H	-1.915497	3.842670	0.054601

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	1.336833
O1	C14	1.425373
O2	C10	1.210020
O3	C18	1.373122
O3	C21	1.373464
C4	C8	1.507870
C4	C5	1.499172
C4	C6	1.521354
C4	C7	1.508975
C5	H27	1.085298
C5	C6	1.513044
C5	C9	1.479685
C6	H28	1.084741
C6	C10	1.472593
C7	H31	1.091435
C7	H29	1.089205
C7	H30	1.091820
C8	H33	1.091858
C8	H34	1.091612
C8	H32	1.087723
C9	H35	1.086306
C9	C11	1.336543
C11	C13	1.497562
C11	C12	1.498737
C12	H38	1.093304
C12	H37	1.089795
C12	H36	1.093177
C13	H41	1.088111
C13	H39	1.093064
C13	H40	1.093280
C14	H42	1.090291
C14	H43	1.092086
C14	C15	1.503899
C15	C16	1.388131
C15	C17	1.391598
C16	H44	1.083423
C16	C18	1.388174
C17	H45	1.083080
C17	C19	1.386378
C18	C20	1.385635
C19	H46	1.081925
C19	C20	1.387857
C20	H47	1.082301
C21	C22	1.387399
C21	C23	1.390946
C22	C24	1.388240
C22	H48	1.082658
C23	H49	1.082684
C23	C25	1.387074
C24	C26	1.387781
C24	H50	1.082092
C25	C26	1.389232
C25	H51	1.082534
C26	H52	1.082090

Solvation input


CPCM Dielectric	-0.03155812Eh
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	-1117.85689928	Eh
Nuclear Repulsion	2340.30183690	Eh
Electronic Energy	-3458.15873618	Eh
One Electron Energy	-6170.65104896	Eh
Two Electron Energy	2712.49231277	Eh
Potential Energy	-2230.65702302	Eh
Kinetic Energy	1112.80012374	Eh
Virial Ratio	2.00454419
Dispersion correction	-0.028209080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.64041	29.67227	-0.96814
y	-3.41188	2.99023	-0.42165
z	1.82846	-2.54355	-0.71509
μ [Debye]			3.24160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85689928	Eh
Final Single Point Energy	-1117.88510836
CPCM Dielectric	-0.03155812	Eh
Nuclear Repulsion	2340.3018369	Eh
Dispersion correction	-0.028209080	Eh

Report data

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