Tetramethrin_1R_CONF207_octanol

Title:	Tetramethrin_1R_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404168
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF207_octanol
O	0.402891	1.407202	-0.844643
O	0.789019	-0.688804	-1.533746
O	-2.159787	2.743946	0.543831
O	-2.315232	-0.967894	-2.078258
N	-1.914080	1.017030	-0.960457
C	2.572324	-0.804609	1.036839
C	3.454854	-0.524234	-0.139827
C	2.227968	0.332132	0.085361
C	1.765480	-2.079384	1.048560
C	3.033336	-0.381594	2.409839
C	4.795937	0.093041	0.002318
C	1.091061	0.254334	-0.846019
C	5.959684	-0.550692	-0.124606
C	-0.764152	1.512054	-1.646670
C	7.264607	0.171463	0.022657
C	6.077218	-2.016266	-0.409876
C	-3.622269	0.814767	0.574574
C	-3.654856	-0.278504	-0.188174
C	-4.560462	1.111483	1.684947
C	-4.621630	-1.393574	-0.039606
C	-5.761892	0.167970	1.601310
C	-5.339918	-1.270812	1.305870
C	-2.508169	1.675860	0.110645
C	-2.573762	-0.184735	-1.202630
H	3.353128	-1.242877	-0.947878
H	2.409936	1.323904	0.485198
H	2.321557	-2.852733	1.582583
H	1.552964	-2.464040	0.053830
H	0.815047	-1.943273	1.568924
H	2.184501	-0.299449	3.091616
H	3.547044	0.579364	2.405854
H	3.720714	-1.121593	2.825884
H	4.820402	1.154862	0.230787
H	-0.660005	0.989580	-2.596038
H	-0.883745	2.575035	-1.842462
H	7.860431	-0.255463	0.834074
H	7.128478	1.233393	0.228395
H	7.868935	0.079174	-0.883907
H	6.623160	-2.517791	0.393921
H	6.650355	-2.191330	-1.324200
H	5.116790	-2.518016	-0.515625
H	-4.039135	0.993348	2.640501
H	-4.879844	2.155656	1.644951
H	-5.338354	-1.362580	-0.866715
H	-4.109841	-2.355380	-0.122837
H	-6.324133	0.209183	2.535394
H	-6.437347	0.515598	0.814289
H	-6.212671	-1.925392	1.314377
H	-4.677159	-1.624296	2.101100

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	1.419940
O1	C12	1.342641
O2	C12	1.205698
O3	C23	1.204088
O4	C24	1.202872
N5	C23	1.390776
N5	C14	1.427680
N5	C24	1.392145
C6	C10	1.508842
C6	C9	1.508703
C6	C7	1.497335
C6	C8	1.521864
C7	H25	1.086159
C7	C11	1.483151
C7	C8	1.513050
C8	C12	1.471760
C8	H26	1.084709
C9	H29	1.092075
C9	H28	1.087479
C9	H27	1.092003
C10	H31	1.089657
C10	H30	1.091828
C10	H32	1.092328
C11	H33	1.086398
C11	C13	1.335967
C13	C16	1.497698
C13	C15	1.498672
C14	H34	1.088635
C14	H35	1.087458
C15	H37	1.090208
C15	H38	1.093429
C15	H36	1.093467
C16	H40	1.093216
C16	H41	1.088741
C16	H39	1.093467
C17	C23	1.482542
C17	C19	1.483636
C17	C18	1.333450
C18	C20	1.483275
C18	C24	1.485489
C19	H42	1.094907
C19	H43	1.092658
C19	C21	1.529917
C20	C22	1.530135
C20	H44	1.094880
C20	H45	1.092669
C21	H47	1.093840
C21	C22	1.528215
C21	H46	1.091021
C22	H49	1.093888
C22	H48	1.090984

Solvation input


CPCM Dielectric	-0.03375859Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87991563	Eh
Nuclear Repulsion	2074.95688637	Eh
Electronic Energy	-3169.83680200	Eh
One Electron Energy	-5612.38221294	Eh
Two Electron Energy	2442.54541094	Eh
Potential Energy	-2184.91407958	Eh
Kinetic Energy	1090.03416395	Eh
Virial Ratio	2.00444550
Dispersion correction	-0.022822663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.87211	-21.50965	-0.63753
y	-12.09352	11.99994	-0.09358
z	14.39359	-12.96240	1.43119
μ [Debye]			3.98949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87991563	Eh
Final Single Point Energy	-1094.90273829
CPCM Dielectric	-0.03375859	Eh
Nuclear Repulsion	2074.95688637	Eh
Dispersion correction	-0.022822663	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License