Tetramethrin_1R_CONF78_octanol

Title:	Tetramethrin_1R_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444259
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_CONF78_octanol
O	0.517448	1.865399	-1.097657
O	0.662003	1.493702	1.102360
O	-1.640072	0.094930	-2.488186
O	-2.389526	2.159879	1.491933
N	-1.746778	1.400671	-0.593915
C	3.703509	1.051602	0.522684
C	3.030035	-0.283028	0.454929
C	2.471817	0.886131	-0.348134
C	3.637945	1.821046	1.819669
C	4.999167	1.274392	-0.220801
C	3.586243	-1.434239	-0.280735
C	1.153476	1.436361	0.002060
C	3.585612	-2.712129	0.112977
C	-0.791630	2.396578	-0.961334
C	4.155803	-3.782659	-0.769055
C	3.034163	-3.210421	1.413710
C	-3.028719	-0.513068	-0.597602
C	-3.245614	0.095501	0.568824
C	-3.644370	-1.795701	-1.018262
C	-4.160170	-0.391530	1.630273
C	-4.267575	-2.481940	0.198775
C	-5.052554	-1.500924	1.068827
C	-2.072075	0.305433	-1.383671
C	-2.434674	1.338885	0.613960
H	2.444834	-0.522586	1.336361
H	2.671336	0.856429	-1.413506
H	3.619300	2.897908	1.639406
H	4.529281	1.604898	2.412181
H	2.774145	1.567789	2.429442
H	5.015468	0.805803	-1.203869
H	5.840457	0.877456	0.351261
H	5.174030	2.342243	-0.366614
H	4.019487	-1.210183	-1.251337
H	-1.028600	2.804062	-1.941265
H	-0.827135	3.202397	-0.228334
H	4.978306	-4.306228	-0.274176
H	4.529621	-3.385404	-1.712745
H	3.402780	-4.541414	-0.999178
H	3.790188	-3.786939	1.952534
H	2.195490	-3.891077	1.242741
H	2.688684	-2.422942	2.080342
H	-4.401587	-1.601054	-1.784667
H	-2.897517	-2.438858	-1.489787
H	-3.568519	-0.758185	2.475418
H	-4.761184	0.432628	2.022280
H	-4.918859	-3.292232	-0.132419
H	-3.474826	-2.941683	0.796256
H	-5.534565	-2.032137	1.890685
H	-5.853574	-1.052959	0.473928

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	C12	1.340889
O1	C14	1.419303
O2	C12	1.206438
O3	C23	1.204530
O4	C24	1.202874
N5	C23	1.388913
N5	C14	1.427983
N5	C24	1.391395
C6	C7	1.496461
C6	C9	1.509474
C6	C10	1.510343
C6	C8	1.517488
C7	C8	1.524287
C7	H25	1.084791
C7	C11	1.475078
C8	C12	1.470854
C8	H26	1.084300
C9	H28	1.091911
C9	H27	1.092005
C9	H29	1.087250
C10	H31	1.092054
C10	H32	1.091854
C10	H30	1.089158
C11	C13	1.337166
C11	H33	1.086264
C13	C16	1.498098
C13	C15	1.499711
C14	H35	1.089905
C14	H34	1.087411
C15	H37	1.090001
C15	H36	1.093408
C15	H38	1.093485
C16	H41	1.088061
C16	H39	1.092830
C16	H40	1.093570
C17	C19	1.483620
C17	C23	1.484256
C17	C18	1.333398
C18	C24	1.485148
C18	C20	1.483336
C19	H43	1.092601
C19	C21	1.529865
C19	H42	1.094825
C20	H44	1.094878
C20	C22	1.530466
C20	H45	1.092760
C21	H46	1.091070
C21	C22	1.528259
C21	H47	1.093983
C22	H49	1.093714
C22	H48	1.090859

Solvation input


CPCM Dielectric	-0.03312677Eh
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	-1094.87991307	Eh
Nuclear Repulsion	2107.23167052	Eh
Electronic Energy	-3202.11158359	Eh
One Electron Energy	-5677.10537399	Eh
Two Electron Energy	2474.99379040	Eh
Potential Energy	-2184.91839397	Eh
Kinetic Energy	1090.03848090	Eh
Virial Ratio	2.00444152
Dispersion correction	-0.022587664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.63380	-18.97382	-0.34002
y	-19.30243	17.98635	-1.31608
z	6.48589	-6.72800	-0.24211
μ [Debye]			3.50943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87991307	Eh
Final Single Point Energy	-1094.90250073
CPCM Dielectric	-0.03312677	Eh
Nuclear Repulsion	2107.23167052	Eh
Dispersion correction	-0.022587664	Eh

Report data

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