Tetramethrin_1R_CONF56_octanol

Title:	Tetramethrin_1R_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404158
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_CONF56_octanol
O	0.442388	1.709377	-0.149091
O	1.591162	1.631558	1.777928
O	-3.057107	2.269306	-1.299336
O	-1.007136	-0.478355	1.681391
N	-1.779829	1.180621	0.284783
C	4.033854	1.240034	-0.164442
C	3.624109	-0.063827	0.423273
C	2.573864	0.810183	-0.240713
C	4.461432	2.359343	0.751878
C	4.759900	1.248338	-1.488205
C	4.004752	-1.366530	-0.182101
C	1.525087	1.417902	0.592502
C	3.235685	-2.458114	-0.198915
C	-0.746574	2.142831	0.495079
C	3.714290	-3.738462	-0.811757
C	1.853034	-2.500367	0.375694
C	-3.607593	0.040990	-0.529410
C	-3.007064	-0.767949	0.344280
C	-4.841586	-0.284076	-1.285435
C	-3.477677	-2.124922	0.715360
C	-5.127659	-1.783593	-1.178718
C	-4.921264	-2.307780	0.242827
C	-2.834861	1.306747	-0.611660
C	-1.813056	-0.071588	0.883549
H	3.556976	-0.062546	1.508976
H	2.241409	0.498641	-1.224470
H	4.218716	3.334294	0.323750
H	5.544440	2.323781	0.888062
H	4.009827	2.303190	1.739750
H	4.618882	2.204094	-1.996724
H	4.414972	0.464108	-2.162273
H	5.833133	1.110725	-1.340095
H	4.999603	-1.428211	-0.615340
H	-1.052814	3.083514	0.042096
H	-0.589434	2.298454	1.560319
H	4.715161	-3.644615	-1.233362
H	3.041988	-4.067939	-1.608508
H	3.733597	-4.544146	-0.073014
H	1.111745	-2.674200	-0.409424
H	1.577240	-1.587850	0.899857
H	1.754331	-3.330326	1.080104
H	-5.674917	0.299587	-0.880477
H	-4.741883	0.021214	-2.330042
H	-2.821151	-2.872196	0.257145
H	-3.396230	-2.275320	1.794657
H	-6.148594	-1.983873	-1.506272
H	-4.468524	-2.325189	-1.862990
H	-5.192808	-3.362911	0.295809
H	-5.592241	-1.777893	0.925039

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	1.344305
O1	C14	1.420024
O2	C12	1.206337
O3	C23	1.203666
O4	C24	1.204790
N5	C24	1.388399
N5	C14	1.427476
N5	C23	1.390184
C6	C9	1.508416
C6	C8	1.523863
C6	C10	1.509821
C6	C7	1.487734
C7	H25	1.087777
C7	C11	1.486069
C7	C8	1.519140
C8	C12	1.470885
C8	H26	1.084141
C9	H27	1.092124
C9	H28	1.092116
C9	H29	1.087654
C10	H31	1.090119
C10	H30	1.091763
C10	H32	1.092109
C11	H33	1.086844
C11	C13	1.335403
C13	C15	1.497975
C13	C16	1.497893
C14	H34	1.088054
C14	H35	1.087956
C15	H38	1.093271
C15	H37	1.093324
C15	H36	1.090092
C16	H40	1.087886
C16	H41	1.093054
C16	H39	1.093681
C17	C19	1.483233
C17	C23	1.485268
C17	C18	1.333548
C18	C20	1.483426
C18	C24	1.483706
C19	H42	1.095032
C19	H43	1.092862
C19	C21	1.530287
C20	H45	1.092765
C20	H44	1.095174
C20	C22	1.529924
C21	H47	1.093624
C21	H46	1.090739
C21	C22	1.529105
C22	H48	1.090800
C22	H49	1.093802

Solvation input


CPCM Dielectric	-0.03051581Eh
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	-1094.87832115	Eh
Nuclear Repulsion	2109.42618688	Eh
Electronic Energy	-3204.30450803	Eh
One Electron Energy	-5681.23880002	Eh
Two Electron Energy	2476.93429199	Eh
Potential Energy	-2184.91147332	Eh
Kinetic Energy	1090.03315217	Eh
Virial Ratio	2.00444497
Dispersion correction	-0.023851108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.73010	-15.85217	-1.12207
y	-16.63151	15.21494	-1.41657
z	-6.08057	4.96198	-1.11859
μ [Debye]			5.40212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87832115	Eh
Final Single Point Energy	-1094.90217226
CPCM Dielectric	-0.03051581	Eh
Nuclear Repulsion	2109.42618688	Eh
Dispersion correction	-0.023851108	Eh

Report data

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