Tetramethrin_1R_CONF139_octanol

Title:	Tetramethrin_1R_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415148
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_CONF139_octanol
O	0.217037	1.269992	0.214967
O	1.641687	1.202268	1.940793
O	-2.925886	2.632052	-0.811909
O	-1.694835	-0.969960	1.663525
N	-2.040910	1.048515	0.612859
C	3.723978	1.085204	-0.438257
C	3.588406	-0.261748	0.205998
C	2.343398	0.481132	-0.233090
C	4.189758	2.241366	0.411636
C	4.193841	1.175492	-1.869701
C	3.955699	-1.513696	-0.489393
C	1.405243	1.009835	0.773120
C	4.821551	-2.434322	-0.054065
C	-0.857161	1.709126	1.040916
C	5.092514	-3.672698	-0.854406
C	5.582810	-2.344947	1.233395
C	-3.949074	0.454666	-0.529131
C	-3.590315	-0.603570	0.199511
C	-5.145388	0.520383	-1.403726
C	-4.314678	-1.896395	0.245251
C	-6.078322	-0.648922	-1.081285
C	-5.316533	-1.962429	-0.908967
C	-2.956319	1.537668	-0.311689
C	-2.346399	-0.268514	0.933855
H	3.751774	-0.253020	1.278689
H	1.868833	0.124906	-1.141031
H	5.276027	2.329334	0.342629
H	3.941672	2.128686	1.464835
H	3.762769	3.184285	0.063404
H	3.902340	2.131676	-2.308762
H	3.784604	0.387652	-2.501203
H	5.282720	1.106937	-1.919485
H	3.467546	-1.692076	-1.443433
H	-0.983261	2.784827	0.925880
H	-0.670393	1.485075	2.089557
H	6.146986	-3.735481	-1.136516
H	4.497823	-3.714075	-1.766935
H	4.876529	-4.572665	-0.271899
H	5.256243	-3.120540	1.931561
H	5.486653	-1.384235	1.735701
H	6.647586	-2.518748	1.059351
H	-5.659137	1.476230	-1.276144
H	-4.828725	0.487262	-2.451328
H	-3.608973	-2.729465	0.200069
H	-4.825522	-1.988524	1.209300
H	-6.627517	-0.426872	-0.161685
H	-6.823330	-0.749214	-1.871869
H	-4.783664	-2.196333	-1.835097
H	-6.016815	-2.781188	-0.737463

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	1.424406
O1	C12	1.338301
O2	C12	1.206813
O3	C23	1.203670
O4	C24	1.203736
N5	C14	1.421584
N5	C23	1.389976
N5	C24	1.389578
C6	C8	1.520854
C6	C9	1.508635
C6	C10	1.509290
C6	C7	1.499241
C7	H25	1.085095
C7	C11	1.478461
C7	C8	1.514831
C8	H26	1.084650
C8	C12	1.473811
C9	H28	1.087875
C9	H27	1.092008
C9	H29	1.092100
C10	H30	1.091804
C10	H32	1.092170
C10	H31	1.089478
C11	C13	1.336698
C11	H33	1.086418
C13	C16	1.498351
C13	C15	1.499180
C14	H35	1.088453
C14	H34	1.089159
C15	H38	1.093574
C15	H36	1.093361
C15	H37	1.089990
C16	H40	1.088359
C16	H41	1.092816
C16	H39	1.093447
C17	C23	1.485172
C17	C19	1.483375
C17	C18	1.333975
C18	C24	1.482852
C18	C20	1.482630
C19	H43	1.094917
C19	H42	1.092638
C19	C21	1.530231
C20	H44	1.092734
C20	H45	1.094915
C20	C22	1.529802
C21	H46	1.093886
C21	H47	1.090926
C21	C22	1.528174
C22	H49	1.090951
C22	H48	1.093790

Solvation input


CPCM Dielectric	-0.03105148Eh
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	-1094.88039953	Eh
Nuclear Repulsion	2041.54461152	Eh
Electronic Energy	-3136.42501105	Eh
One Electron Energy	-5545.28772022	Eh
Two Electron Energy	2408.86270917	Eh
Potential Energy	-2184.92022854	Eh
Kinetic Energy	1090.03982901	Eh
Virial Ratio	2.00444073
Dispersion correction	-0.021748384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.44986	-22.55961	-1.10974
y	-13.41025	12.45358	-0.95667
z	-8.69334	7.36875	-1.32459
μ [Debye]			5.02048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88039953	Eh
Final Single Point Energy	-1094.90214791
CPCM Dielectric	-0.03105148	Eh
Nuclear Repulsion	2041.54461152	Eh
Dispersion correction	-0.021748384	Eh

Report data

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