Tetramethrin_1R_CONF24_octanol

Title:	Tetramethrin_1R_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415122
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_CONF24_octanol
O	0.618407	1.394918	-1.434503
O	0.284674	-0.811302	-1.269448
O	-2.736327	-0.496221	-2.081968
O	-1.158253	2.798154	0.624720
N	-1.700551	1.271042	-1.013352
C	2.366447	-0.016917	1.103019
C	2.847322	-1.100080	0.190097
C	2.291987	0.170297	-0.404829
C	1.097992	-0.244009	1.890224
C	3.365350	0.858077	1.818699
C	4.283474	-1.448167	0.038252
C	0.979753	0.155375	-1.077072
C	4.793254	-2.123128	-0.995494
C	-0.683995	1.595216	-1.964268
C	6.245723	-2.486032	-1.053008
C	3.975488	-2.574828	-2.166232
C	-3.285192	0.112403	0.192670
C	-2.835748	1.087997	0.982759
C	-4.309219	-0.890732	0.574268
C	-3.295351	1.345271	2.369366
C	-4.497938	-0.869035	2.092450
C	-4.578632	0.557130	2.636321
C	-2.580115	0.195926	-1.110906
C	-1.803750	1.855374	0.242374
H	2.167566	-1.944903	0.113041
H	2.997891	0.887546	-0.810918
H	0.584490	0.699786	2.087429
H	1.334963	-0.694476	2.856211
H	0.397037	-0.910447	1.388712
H	3.686764	0.396020	2.754762
H	2.917862	1.822999	2.065366
H	4.255922	1.055662	1.221810
H	4.951842	-1.158292	0.844015
H	-0.850154	1.007235	-2.866944
H	-0.721163	2.651326	-2.220606
H	6.721518	-2.069554	-1.944933
H	6.376479	-3.570009	-1.112369
H	6.794549	-2.129935	-0.180977
H	4.000936	-3.663983	-2.260356
H	4.386544	-2.177987	-3.098410
H	2.931581	-2.269922	-2.108896
H	-5.250368	-0.662939	0.062933
H	-4.013942	-1.885187	0.230804
H	-2.505208	1.050676	3.068260
H	-3.452397	2.414917	2.528275
H	-5.400076	-1.422530	2.356781
H	-3.660822	-1.390645	2.565627
H	-4.780305	0.538779	3.708319
H	-5.421677	1.074012	2.168691

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	1.339699
O1	C14	1.420219
O2	C12	1.206071
O3	C23	1.202677
O4	C24	1.204861
N5	C24	1.388863
N5	C14	1.429236
N5	C23	1.392488
C6	C7	1.495964
C6	C8	1.521249
C6	C9	1.510047
C6	C10	1.508516
C7	C8	1.508705
C7	C11	1.485515
C7	H25	1.087075
C8	H26	1.085198
C8	C12	1.474480
C9	H27	1.092393
C9	H28	1.091882
C9	H29	1.089492
C10	H32	1.090154
C10	H31	1.091863
C10	H30	1.092253
C11	C13	1.335694
C11	H33	1.086277
C13	C15	1.498223
C13	C16	1.497799
C14	H34	1.090025
C14	H35	1.087409
C15	H38	1.090162
C15	H36	1.093327
C15	H37	1.093447
C16	H40	1.093346
C16	H41	1.089035
C16	H39	1.093511
C17	C19	1.483418
C17	C23	1.484392
C17	C18	1.333426
C18	C20	1.483275
C18	C24	1.483933
C19	C21	1.530020
C19	H42	1.095041
C19	H43	1.092747
C20	C22	1.529458
C20	H44	1.095247
C20	H45	1.092730
C21	C22	1.528481
C21	H47	1.093955
C21	H46	1.090908
C22	H49	1.093878
C22	H48	1.090958

Solvation input


CPCM Dielectric	-0.03143863Eh
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	-1094.87725592	Eh
Nuclear Repulsion	2149.37192578	Eh
Electronic Energy	-3244.24918170	Eh
One Electron Energy	-5761.25543288	Eh
Two Electron Energy	2517.00625119	Eh
Potential Energy	-2184.91302069	Eh
Kinetic Energy	1090.03576477	Eh
Virial Ratio	2.00444159
Dispersion correction	-0.025405104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.29198	-17.59670	-0.30471
y	-11.93867	12.09706	0.15838
z	12.72456	-11.45406	1.27050
μ [Debye]			3.34524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87725592	Eh
Final Single Point Energy	-1094.90266103
CPCM Dielectric	-0.03143863	Eh
Nuclear Repulsion	2149.37192578	Eh
Dispersion correction	-0.025405104	Eh

Report data

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