Phenothrin_RR_CONF135_gas

Title:	Phenothrin_RR_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417664
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_CONF135_gas
O	0.221636	-1.581100	1.612277
O	-0.252212	-2.511388	-0.365762
O	3.739235	1.883988	0.050792
C	-2.301743	-0.122531	-0.482285
C	-3.017890	-1.399712	-0.157313
C	-1.804391	-0.998562	0.652474
C	-2.907521	1.199803	-0.075993
C	-1.540099	-0.045481	-1.782763
C	-4.343847	-1.432387	0.488731
C	-0.557167	-1.783160	0.540371
C	-5.407800	-2.134677	0.092743
C	-6.691903	-2.086142	0.866580
C	-5.443930	-3.019024	-1.116512
C	1.503697	-2.197825	1.597442
C	2.467740	-1.489815	0.686233
C	2.617546	-0.110893	0.772642
C	3.241728	-2.207829	-0.215581
C	3.535885	0.536117	-0.041432
C	4.170747	-1.554921	-1.010603
C	4.319164	-0.179535	-0.934363
C	2.679627	2.734291	-0.050359
C	1.563575	2.456825	-0.830887
C	2.776728	3.940696	0.630896
C	0.546445	3.395647	-0.919144
C	1.754971	4.870453	0.527875
C	0.632343	4.602891	-0.242385
H	-2.815654	-2.201929	-0.858539
H	-1.993787	-0.604471	1.645002
H	-2.132779	1.965585	-0.004815
H	-3.413158	1.159587	0.887671
H	-3.639509	1.528026	-0.816141
H	-2.197463	0.328518	-2.569916
H	-1.147230	-1.006591	-2.103968
H	-0.699713	0.646405	-1.698211
H	-4.452246	-0.826700	1.383838
H	-7.515379	-1.730434	0.242192
H	-6.624080	-1.432675	1.735487
H	-6.975995	-3.081326	1.218058
H	-6.252396	-2.716960	-1.786013
H	-5.648072	-4.053991	-0.833063
H	-4.523162	-3.009657	-1.693912
H	1.427174	-3.252954	1.326801
H	1.848074	-2.140634	2.630952
H	2.020260	0.462165	1.472175
H	3.110351	-3.278626	-0.302161
H	4.771517	-2.118327	-1.712040
H	5.033114	0.341507	-1.558419
H	1.488922	1.522429	-1.372369
H	3.653268	4.142856	1.232363
H	-0.318249	3.179609	-1.533791
H	1.836904	5.808962	1.060160
H	-0.164772	5.329794	-0.318450

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	1.422761
O1	C10	1.340278
O2	C10	1.201828
O3	C18	1.366240
O3	C21	1.362357
C4	C7	1.510168
C4	C8	1.509066
C4	C6	1.517388
C4	C5	1.499888
C5	H27	1.084513
C5	C9	1.475331
C5	C6	1.513029
C6	H28	1.084569
C6	C10	1.477745
C7	H29	1.091656
C7	H30	1.089006
C7	H31	1.091492
C8	H33	1.086854
C8	H34	1.091835
C8	H32	1.091610
C9	C11	1.334921
C9	H35	1.086197
C11	C12	1.500033
C11	C13	1.498557
C12	H37	1.089320
C12	H36	1.092932
C12	H38	1.092994
C13	H41	1.086873
C13	H39	1.092287
C13	H40	1.092325
C14	C15	1.503649
C14	H43	1.090875
C14	H42	1.091970
C15	C16	1.389725
C15	C17	1.388478
C16	H44	1.083740
C16	C18	1.387330
C17	C19	1.386155
C17	H45	1.082295
C18	C20	1.386726
C19	C20	1.385470
C19	H46	1.081834
C20	H47	1.081968
C21	C22	1.389886
C21	C23	1.388866
C22	H48	1.082530
C22	C24	1.386986
C23	H49	1.082106
C23	C25	1.385297
C24	C26	1.386658
C24	H50	1.082663
C25	H51	1.082053
C25	C26	1.387510
C26	H52	1.081465

Total SCF energy

	Value	Units
Total Energy	-1117.84779461	Eh
Nuclear Repulsion	2269.11608653	Eh
Electronic Energy	-3386.96388114	Eh
One Electron Energy	-6026.81747561	Eh
Two Electron Energy	2639.85359447	Eh
Potential Energy	-2230.70895287	Eh
Kinetic Energy	1112.86115826	Eh
Virial Ratio	2.00448092
Dispersion correction	-0.025655384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.89226	32.37164	-0.52062
y	-4.43385	4.58081	0.14696
z	-4.34297	4.59031	0.24733
μ [Debye]			1.51192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84779461	Eh
Final Single Point Energy	-1117.87344999
Nuclear Repulsion	2269.11608653	Eh
Dispersion correction	-0.025655384	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License