Tetramethrin_1R_CONF136_octanol

Title:	Tetramethrin_1R_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408333
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_CONF136_octanol
O	0.274031	1.257162	-0.767980
O	1.398288	2.070235	0.993276
O	-1.623242	0.215504	1.611700
O	-2.975561	1.621199	-2.491187
N	-2.017510	1.189056	-0.436175
C	3.803792	0.674909	-0.488843
C	3.365827	-0.152640	0.679117
C	2.334947	0.306716	-0.324817
C	4.280427	2.083881	-0.240767
C	4.519397	-0.002299	-1.632103
C	3.673549	-1.600517	0.790146
C	1.322813	1.302834	0.065959
C	4.672673	-2.112434	1.513677
C	-0.877042	2.042105	-0.483297
C	4.897188	-3.591342	1.596156
C	5.636272	-1.276840	2.298811
C	-3.527155	-0.409163	0.248908
C	-3.926491	0.012624	-0.951859
C	-4.224417	-1.427853	1.071019
C	-5.131050	-0.469853	-1.669930
C	-5.637816	-1.639246	0.525260
C	-5.653057	-1.742458	-0.999406
C	-2.288973	0.321318	0.614003
C	-2.963179	1.031591	-1.441710
H	3.342617	0.390886	1.619562
H	1.979614	-0.444193	-1.022374
H	4.058769	2.732119	-1.091460
H	5.364137	2.081498	-0.106619
H	3.846364	2.535607	0.648566
H	5.581598	-0.116286	-1.402849
H	4.440185	0.593867	-2.543470
H	4.121998	-0.993913	-1.848534
H	3.030234	-2.283637	0.242739
H	-1.011363	2.765523	-1.285498
H	-0.770999	2.575747	0.459371
H	4.852929	-3.938046	2.632163
H	5.889453	-3.859667	1.223693
H	4.159530	-4.153272	1.023102
H	6.666460	-1.523248	2.029172
H	5.543828	-1.477319	3.369821
H	5.503515	-0.206662	2.146948
H	-3.655190	-2.362815	1.044994
H	-4.250870	-1.121298	2.119392
H	-5.893305	0.316208	-1.658285
H	-4.901701	-0.649262	-2.723227
H	-6.068509	-2.540239	0.964763
H	-6.271932	-0.804787	0.839054
H	-6.665767	-1.948804	-1.349323
H	-5.036848	-2.591296	-1.310734

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	1.422023
O1	C12	1.340703
O2	C12	1.206034
O3	C23	1.204074
O4	C24	1.203824
N5	C14	1.424984
N5	C23	1.389077
N5	C24	1.389311
C6	C8	1.523147
C6	C10	1.509220
C6	C7	1.496924
C6	C9	1.507954
C7	C8	1.510498
C7	H25	1.086460
C7	C11	1.484375
C8	H26	1.084763
C8	C12	1.472879
C9	H29	1.087833
C9	H28	1.091984
C9	H27	1.092256
C10	H31	1.091915
C10	H30	1.092621
C10	H32	1.089985
C11	C13	1.335592
C11	H33	1.086352
C13	C15	1.498125
C13	C16	1.497724
C14	H35	1.088413
C14	H34	1.088532
C15	H36	1.093377
C15	H37	1.093305
C15	H38	1.090090
C16	H41	1.089021
C16	H40	1.093526
C16	H39	1.093028
C17	C18	1.333872
C17	C19	1.483162
C17	C23	1.483237
C18	C24	1.485334
C18	C20	1.483028
C19	C21	1.529783
C19	H43	1.092594
C19	H42	1.094920
C20	C22	1.530234
C20	H45	1.092805
C20	H44	1.095016
C21	H47	1.094025
C21	H46	1.091076
C21	C22	1.528231
C22	H49	1.094150
C22	H48	1.091147

Solvation input


CPCM Dielectric	-0.03107929Eh
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	-1094.87911914	Eh
Nuclear Repulsion	2050.18279647	Eh
Electronic Energy	-3145.06191561	Eh
One Electron Energy	-5562.70052308	Eh
Two Electron Energy	2417.63860748	Eh
Potential Energy	-2184.91838252	Eh
Kinetic Energy	1090.03926339	Eh
Virial Ratio	2.00444007
Dispersion correction	-0.022413175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.30109	-23.17719	-0.87610
y	-16.04823	14.50988	-1.53835
z	3.65144	-4.15996	-0.50853
μ [Debye]			4.68178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87911914	Eh
Final Single Point Energy	-1094.90153231
CPCM Dielectric	-0.03107929	Eh
Nuclear Repulsion	2050.18279647	Eh
Dispersion correction	-0.022413175	Eh

Report data

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