Phenothrin_RR_CONF36_octanol

Title:	Phenothrin_RR_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417390
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_CONF36_octanol
O	0.721226	-2.606598	-0.151837
O	-0.157416	-1.545727	1.616160
O	3.112293	2.130666	0.122232
C	-2.848158	-2.392132	0.234474
C	-2.565210	-0.940136	-0.006411
C	-1.497088	-1.970375	-0.317198
C	-3.741677	-3.139071	-0.726701
C	-2.984428	-2.874518	1.657839
C	-3.187923	-0.179942	-1.109462
C	-0.271023	-2.002785	0.502633
C	-3.874669	0.961903	-0.991275
C	-4.470158	1.629540	-2.194344
C	-4.131132	1.674809	0.301084
C	2.031919	-2.650926	0.433923
C	2.869482	-1.523120	-0.098305
C	2.614469	-0.216960	0.310815
C	3.873292	-1.766499	-1.028601
C	3.331606	0.832983	-0.242832
C	4.613830	-0.710893	-1.544224
C	4.340818	0.593727	-1.166909
C	1.839087	2.537351	0.425411
C	1.669532	3.325330	1.553535
C	0.756840	2.218381	-0.387048
C	0.403549	3.799389	1.870427
C	-0.503985	2.687407	-0.051167
C	-0.687770	3.477808	1.076306
H	-2.373065	-0.376924	0.900835
H	-1.343144	-2.203408	-1.365293
H	-4.792767	-2.964286	-0.486794
H	-3.562077	-4.213907	-0.658923
H	-3.587530	-2.847344	-1.765075
H	-4.035323	-2.844487	1.953055
H	-2.431304	-2.270139	2.373252
H	-2.646665	-3.908417	1.757424
H	-3.079830	-0.602102	-2.104709
H	-4.087984	2.648107	-2.308186
H	-5.556099	1.717846	-2.097142
H	-4.259418	1.087182	-3.116560
H	-3.813927	2.719003	0.237298
H	-3.634882	1.228658	1.160720
H	-5.203489	1.696006	0.516738
H	2.450736	-3.611786	0.137636
H	1.971469	-2.630625	1.522236
H	1.856907	-0.021308	1.058660
H	4.077391	-2.779976	-1.351456
H	5.399801	-0.902874	-2.262990
H	4.902193	1.420930	-1.582896
H	2.521415	3.567090	2.176644
H	0.889498	1.611074	-1.273869
H	0.272251	4.416861	2.749622
H	-1.346184	2.433911	-0.682307
H	-1.674234	3.841956	1.331833

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	1.333221
O1	C14	1.436313
O2	C10	1.209029
O3	C21	1.370534
O3	C18	1.365779
C4	C6	1.519082
C4	C8	1.509051
C4	C5	1.498792
C4	C7	1.510017
C5	H27	1.084999
C5	C6	1.516201
C5	C9	1.477291
C6	H28	1.084669
C6	C10	1.475266
C7	H30	1.091844
C7	H29	1.092197
C7	H31	1.089535
C8	H34	1.092222
C8	H32	1.091987
C8	H33	1.087675
C9	C11	1.337684
C9	H35	1.086471
C11	C12	1.499240
C11	C13	1.498065
C12	H36	1.093844
C12	H37	1.093853
C12	H38	1.090434
C13	H39	1.093174
C13	H41	1.094032
C13	H40	1.088250
C14	H42	1.089241
C14	H43	1.090180
C14	C15	1.502240
C15	C17	1.390079
C15	C16	1.392288
C16	H44	1.082336
C16	C18	1.386792
C17	H45	1.083064
C17	C19	1.388729
C18	C20	1.389126
C19	H46	1.082235
C19	C20	1.385256
C20	H47	1.082798
C21	C22	1.386479
C21	C23	1.390356
C22	H48	1.082782
C22	C24	1.388476
C23	C25	1.386536
C23	H49	1.082992
C24	C26	1.387451
C24	H50	1.082356
C25	C26	1.389139
C25	H51	1.082542
C26	H52	1.082132

Solvation input


CPCM Dielectric	-0.02407204Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86913726	Eh
Nuclear Repulsion	2314.07417728	Eh
Electronic Energy	-3431.94331454	Eh
One Electron Energy	-6117.90112491	Eh
Two Electron Energy	2685.95781038	Eh
Potential Energy	-2230.66906421	Eh
Kinetic Energy	1112.79992695	Eh
Virial Ratio	2.00455537
Dispersion correction	-0.026799805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.73611	30.03371	-0.70240
y	-3.88644	3.34729	-0.53914
z	-3.25197	2.43054	-0.82143
μ [Debye]			3.06999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86913726	Eh
Final Single Point Energy	-1117.89593706
CPCM Dielectric	-0.02407204	Eh
Nuclear Repulsion	2314.07417728	Eh
Dispersion correction	-0.026799805	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License