Tetramethrin_1R_CONF153_octanol

Title:	Tetramethrin_1R_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415143
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_CONF153_octanol
O	0.190216	1.072004	0.292856
O	1.710015	1.276206	1.918275
O	-2.829882	2.588421	-0.698669
O	-1.857946	-1.131798	1.719729
N	-2.064311	0.927169	0.707398
C	3.707411	1.079178	-0.498858
C	3.635422	-0.244259	0.199854
C	2.353882	0.439283	-0.231566
C	4.159032	2.285243	0.287022
C	4.136687	1.121868	-1.945241
C	4.025633	-1.510156	-0.458133
C	1.428584	0.969981	0.784602
C	4.990467	-2.342684	-0.055646
C	-0.851614	1.507846	1.164068
C	5.279816	-3.605206	-0.810044
C	5.864607	-2.112651	1.138642
C	-3.973340	0.464114	-0.492684
C	-3.687114	-0.630397	0.213987
C	-5.146124	0.617371	-1.387627
C	-4.478961	-1.884000	0.208646
C	-6.147129	-0.506592	-1.112292
C	-5.459593	-1.863326	-0.965110
C	-2.930356	1.486363	-0.225397
C	-2.447571	-0.380192	0.987643
H	3.827771	-0.188570	1.266598
H	1.866300	0.028174	-1.109008
H	3.681740	3.196454	-0.079705
H	5.237253	2.411335	0.169661
H	3.957819	2.205844	1.352835
H	5.225942	1.094960	-2.019007
H	3.796044	2.043807	-2.420332
H	3.746427	0.288578	-2.528493
H	3.467675	-1.776969	-1.351484
H	-0.931289	2.594072	1.129526
H	-0.665151	1.199163	2.191311
H	6.312912	-3.622400	-1.167944
H	4.623715	-3.730665	-1.671401
H	5.162370	-4.482272	-0.167477
H	5.790946	-2.946724	1.841672
H	5.635717	-1.197912	1.682488
H	6.914272	-2.058814	0.836683
H	-5.609070	1.596797	-1.245314
H	-4.810717	0.592372	-2.429613
H	-3.816888	-2.751386	0.151267
H	-5.012750	-1.976748	1.160080
H	-6.698810	-0.279733	-0.195332
H	-6.882770	-0.544769	-1.917002
H	-4.921267	-2.098149	-1.887832
H	-6.205337	-2.648185	-0.831489

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	1.426316
O1	C12	1.336330
O2	C12	1.207556
O3	C23	1.203584
O4	C24	1.203544
N5	C14	1.419988
N5	C23	1.390266
N5	C24	1.390906
C6	C8	1.520839
C6	C9	1.508695
C6	C10	1.509346
C6	C7	1.498288
C7	H25	1.085377
C7	C11	1.479090
C7	C8	1.515156
C8	H26	1.084736
C8	C12	1.473233
C9	H29	1.087542
C9	H28	1.091894
C9	H27	1.092063
C10	H31	1.091660
C10	H30	1.092081
C10	H32	1.089430
C11	C13	1.336414
C11	H33	1.086546
C13	C16	1.497785
C13	C15	1.498933
C14	H35	1.088706
C14	H34	1.089692
C15	H38	1.093586
C15	H36	1.093469
C15	H37	1.090020
C16	H39	1.093323
C16	H41	1.093560
C16	H40	1.088534
C17	C23	1.484672
C17	C19	1.483183
C17	C18	1.333890
C18	C24	1.482435
C18	C20	1.482758
C19	H43	1.094924
C19	H42	1.092633
C19	C21	1.530070
C20	H44	1.092699
C20	H45	1.094879
C20	C22	1.529631
C21	C22	1.528102
C21	H47	1.090955
C21	H46	1.093907
C22	H48	1.093779
C22	H49	1.090868

Solvation input


CPCM Dielectric	-0.03064073Eh
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	-1094.88070020	Eh
Nuclear Repulsion	2035.63296638	Eh
Electronic Energy	-3130.51366658	Eh
One Electron Energy	-5533.38862476	Eh
Two Electron Energy	2402.87495818	Eh
Potential Energy	-2184.92538288	Eh
Kinetic Energy	1090.04468268	Eh
Virial Ratio	2.00443653
Dispersion correction	-0.021680745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.89625	-23.02691	-1.13066
y	-12.13729	11.17413	-0.96316
z	-9.60244	8.23413	-1.36831
μ [Debye]			5.13314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8807002	Eh
Final Single Point Energy	-1094.90238094
CPCM Dielectric	-0.03064073	Eh
Nuclear Repulsion	2035.63296638	Eh
Dispersion correction	-0.021680745	Eh

Report data

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