Tetramethrin_1R_CONF182_octanol

Title:	Tetramethrin_1R_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407065
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_CONF182_octanol
O	0.616000	1.038539	-1.128480
O	1.603617	2.966794	-0.559452
O	-2.452010	-0.412153	-2.337124
O	-1.405987	2.251607	1.190943
N	-1.682881	1.126858	-0.799803
C	2.570305	-0.002299	1.098831
C	2.883957	-0.539989	-0.268833
C	2.726189	0.950976	-0.074275
C	1.207984	-0.277887	1.688396
C	3.661322	0.048034	2.140047
C	4.223198	-1.070782	-0.609296
C	1.609011	1.760672	-0.599277
C	4.501845	-2.311892	-1.019633
C	-0.590089	1.684414	-1.523217
C	5.909002	-2.717794	-1.340147
C	3.482200	-3.394134	-1.203477
C	-3.403048	-0.243673	-0.117397
C	-3.097679	0.537372	0.919965
C	-4.471727	-1.272230	-0.126083
C	-3.783636	0.515539	2.235118
C	-4.928675	-1.546668	1.308113
C	-5.097901	-0.257287	2.110408
C	-2.496914	0.090805	-1.244505
C	-1.976137	1.425603	0.525720
H	2.048657	-1.034501	-0.752000
H	3.646800	1.524930	-0.052442
H	1.258473	-1.168373	2.318653
H	0.441251	-0.461866	0.938087
H	0.876252	0.548231	2.320480
H	3.774702	-0.925551	2.622015
H	3.415943	0.774445	2.917393
H	4.630145	0.325574	1.726271
H	5.051810	-0.375387	-0.506722
H	-0.739249	1.498104	-2.584694
H	-0.541253	2.758019	-1.355457
H	6.616540	-1.899488	-1.204561
H	5.992818	-3.066127	-2.373422
H	6.231833	-3.550032	-0.708696
H	3.780470	-4.294411	-0.660220
H	3.407413	-3.682447	-2.255591
H	2.485620	-3.121218	-0.861653
H	-5.307449	-0.915802	-0.737162
H	-4.117851	-2.187475	-0.606559
H	-3.127307	0.048299	2.976737
H	-3.960722	1.533539	2.590101
H	-5.866741	-2.103397	1.291841
H	-4.193541	-2.187460	1.803589
H	-5.484712	-0.482553	3.105306
H	-5.842809	0.377551	1.621962

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	1.423946
O1	C12	1.337013
O2	C12	1.206791
O3	C23	1.203661
O4	C24	1.204108
N5	C23	1.390617
N5	C24	1.390057
N5	C14	1.424216
C6	C9	1.509786
C6	C10	1.508967
C6	C8	1.519609
C6	C7	1.502662
C7	C8	1.511860
C7	H25	1.084306
C7	C11	1.480278
C8	H26	1.085092
C8	C12	1.476252
C9	H29	1.091809
C9	H27	1.092126
C9	H28	1.088435
C10	H30	1.092253
C10	H31	1.091856
C10	H32	1.089430
C11	C13	1.336553
C11	H33	1.086597
C13	C15	1.499192
C13	C16	1.498240
C14	H35	1.087730
C14	H34	1.087977
C15	H36	1.090238
C15	H37	1.093626
C15	H38	1.093421
C16	H41	1.088347
C16	H40	1.093463
C16	H39	1.092974
C17	C23	1.484361
C17	C19	1.483267
C17	C18	1.333942
C18	C24	1.483995
C18	C20	1.483456
C19	H42	1.094938
C19	H43	1.092593
C19	C21	1.530044
C20	H45	1.092564
C20	H44	1.095025
C20	C22	1.529740
C21	H46	1.090954
C21	H47	1.093861
C21	C22	1.528011
C22	H48	1.090958
C22	H49	1.093840

Solvation input


CPCM Dielectric	-0.03298068Eh
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	-1094.87799269	Eh
Nuclear Repulsion	2113.75232532	Eh
Electronic Energy	-3208.63031801	Eh
One Electron Energy	-5689.27515337	Eh
Two Electron Energy	2480.64483536	Eh
Potential Energy	-2184.90521948	Eh
Kinetic Energy	1090.02722679	Eh
Virial Ratio	2.00445013
Dispersion correction	-0.024215896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.54920	-14.84338	-1.29418
y	-21.14436	19.07496	-2.06940
z	10.67175	-9.74678	0.92496
μ [Debye]			6.63447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87799269	Eh
Final Single Point Energy	-1094.90220858
CPCM Dielectric	-0.03298068	Eh
Nuclear Repulsion	2113.75232532	Eh
Dispersion correction	-0.024215896	Eh

Report data

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