Tetramethrin_1R_CONF87_octanol

Title:	Tetramethrin_1R_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407040
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_CONF87_octanol
O	0.496850	1.637821	-1.251988
O	0.620844	1.382568	0.964644
O	-2.394022	2.147689	1.323560
O	-1.747368	-0.123162	-2.562402
N	-1.784243	1.265626	-0.725692
C	3.689124	1.121421	0.375282
C	3.103359	-0.245966	0.549129
C	2.458478	0.725256	-0.425180
C	3.581737	2.098950	1.519627
C	4.960969	1.294212	-0.420113
C	3.755098	-1.461552	0.025013
C	1.123454	1.269604	-0.126218
C	3.939589	-2.613410	0.678871
C	-0.799198	2.208729	-1.148113
C	4.638632	-3.763459	0.017380
C	3.503754	-2.882319	2.086664
C	-3.353136	0.094164	0.485401
C	-3.176034	-0.568616	-0.657624
C	-4.278900	-0.307932	1.571442
C	-3.889057	-1.810257	-1.043942
C	-4.736930	-1.749751	1.344555
C	-5.089567	-2.015448	-0.118202
C	-2.478929	1.294525	0.479816
C	-2.170275	0.158668	-1.470426
H	2.547621	-0.368365	1.472482
H	2.642022	0.539343	-1.477687
H	4.482952	2.038976	2.133401
H	2.733518	1.907390	2.172315
H	3.503278	3.125479	1.154880
H	5.009073	0.653172	-1.299453
H	5.831332	1.070884	0.200531
H	5.057497	2.326041	-0.763593
H	4.122243	-1.401315	-0.995469
H	-1.025007	2.564869	-2.150641
H	-0.811162	3.057008	-0.463755
H	5.539092	-4.045634	0.569931
H	4.932656	-3.535292	-1.007296
H	4.001182	-4.651551	-0.005276
H	2.962528	-2.059433	2.549286
H	4.368146	-3.103378	2.718578
H	2.861107	-3.765619	2.127320
H	-3.793096	-0.201751	2.544445
H	-5.134812	0.374718	1.587438
H	-4.205996	-1.758313	-2.088315
H	-3.199030	-2.657972	-0.981216
H	-3.940963	-2.432870	1.654591
H	-5.596408	-1.963705	1.981482
H	-5.897055	-1.343939	-0.424018
H	-5.469145	-3.031790	-0.232179

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	1.339990
O1	C14	1.420023
O2	C12	1.206382
O3	C23	1.202914
O4	C24	1.204446
N5	C24	1.388886
N5	C14	1.427654
N5	C23	1.391644
C6	C7	1.497695
C6	C9	1.508847
C6	C10	1.510000
C6	C8	1.520584
C7	C8	1.519349
C7	C11	1.475504
C7	H25	1.084623
C8	C12	1.472407
C8	H26	1.084446
C9	H27	1.092018
C9	H29	1.092226
C9	H28	1.087277
C10	H31	1.092065
C10	H32	1.091773
C10	H30	1.089259
C11	C13	1.337290
C11	H33	1.086189
C13	C16	1.498047
C13	C15	1.499615
C14	H35	1.089985
C14	H34	1.087606
C15	H37	1.090170
C15	H36	1.093510
C15	H38	1.093418
C16	H39	1.088157
C16	H40	1.093323
C16	H41	1.093100
C17	C23	1.484970
C17	C19	1.482635
C17	C18	1.333097
C18	C20	1.483009
C18	C24	1.483624
C19	H42	1.092710
C19	C21	1.529742
C19	H43	1.094921
C20	C22	1.529811
C20	H45	1.094848
C20	H44	1.092641
C21	C22	1.527942
C21	H47	1.090942
C21	H46	1.093772
C22	H49	1.090881
C22	H48	1.093839

Solvation input


CPCM Dielectric	-0.03308245Eh
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	-1094.88028272	Eh
Nuclear Repulsion	2093.73251738	Eh
Electronic Energy	-3188.61280010	Eh
One Electron Energy	-5650.14888143	Eh
Two Electron Energy	2461.53608133	Eh
Potential Energy	-2184.92295653	Eh
Kinetic Energy	1090.04267380	Eh
Virial Ratio	2.00443800
Dispersion correction	-0.022473174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.72742	-20.06372	-0.33630
y	-16.98142	15.83057	-1.15084
z	8.76771	-8.91787	-0.15016
μ [Debye]			3.07135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88028272	Eh
Final Single Point Energy	-1094.9027559
CPCM Dielectric	-0.03308245	Eh
Nuclear Repulsion	2093.73251738	Eh
Dispersion correction	-0.022473174	Eh

Report data

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