Tetramethrin_1R_CONF108_octanol

Title:	Tetramethrin_1R_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408340
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_CONF108_octanol
O	0.159118	0.668331	0.056054
O	1.802656	2.035350	-0.578826
O	-2.759103	1.540574	1.948555
O	-2.025511	0.099726	-2.295411
N	-2.081960	1.059307	-0.203064
C	3.126948	-0.811629	-1.100627
C	3.798219	-0.092957	0.033794
C	2.291768	-0.231466	0.029369
C	3.125712	-0.156982	-2.460487
C	3.176684	-2.318038	-1.176724
C	4.584487	-0.793416	1.067733
C	1.438275	0.949058	-0.195927
C	5.770201	-0.419928	1.560801
C	-0.806105	1.681446	-0.222013
C	6.452901	-1.243692	2.611913
C	6.531698	0.801804	1.144955
C	-4.088005	0.155458	0.472315
C	-3.871997	-0.272493	-0.772444
C	-5.290287	-0.155836	1.283032
C	-4.780746	-1.153413	-1.544975
C	-6.383200	-0.719116	0.372547
C	-5.832225	-1.752964	-0.608700
C	-2.939333	0.998655	0.889349
C	-2.575543	0.275042	-1.239334
H	4.146986	0.900326	-0.227243
H	1.867540	-0.970419	0.700987
H	2.221086	-0.410221	-3.017833
H	3.978006	-0.516752	-3.040298
H	3.200722	0.927710	-2.416650
H	4.107906	-2.647694	-1.642268
H	2.352346	-2.694641	-1.785830
H	3.105457	-2.798119	-0.201552
H	4.145041	-1.704642	1.463437
H	-0.630389	2.126901	-1.200782
H	-0.773649	2.464043	0.536004
H	6.629129	-0.657803	3.518144
H	7.434621	-1.582463	2.269316
H	5.873292	-2.124301	2.889548
H	6.026692	1.407228	0.395082
H	7.508296	0.525039	0.739013
H	6.730162	1.441391	2.008806
H	-5.024881	-0.876598	2.063248
H	-5.638939	0.738103	1.805603
H	-5.254617	-0.571204	-2.341919
H	-4.211094	-1.939230	-2.047039
H	-7.171975	-1.164203	0.980656
H	-6.843370	0.101252	-0.185801
H	-6.644624	-2.179169	-1.198915
H	-5.386244	-2.579826	-0.048682

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	1.426667
O1	C12	1.333621
O2	C12	1.208063
O3	C23	1.203360
O4	C24	1.203565
N5	C14	1.419585
N5	C24	1.390162
N5	C23	1.390012
C6	C10	1.509150
C6	C7	1.501334
C6	C9	1.509233
C6	C8	1.520199
C7	H25	1.084615
C7	C8	1.512812
C7	C11	1.475768
C8	H26	1.084939
C8	C12	1.474057
C9	H28	1.091797
C9	H29	1.088166
C9	H27	1.092297
C10	H30	1.092053
C10	H31	1.091958
C10	H32	1.089271
C11	H33	1.086291
C11	C13	1.337358
C13	C16	1.498477
C13	C15	1.499834
C14	H34	1.089631
C14	H35	1.090001
C15	H36	1.093424
C15	H37	1.093578
C15	H38	1.090183
C16	H41	1.093022
C16	H40	1.093221
C16	H39	1.088062
C17	C23	1.484704
C17	C19	1.483121
C17	C18	1.333876
C18	C20	1.482784
C18	C24	1.482759
C19	H42	1.094840
C19	C21	1.529943
C19	H43	1.092596
C20	C22	1.530255
C20	H45	1.092740
C20	H44	1.094825
C21	H47	1.093852
C21	C22	1.528156
C21	H46	1.090901
C22	H49	1.093718
C22	H48	1.090870

Solvation input


CPCM Dielectric	-0.03062294Eh
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	-1094.88129730	Eh
Nuclear Repulsion	2033.13014526	Eh
Electronic Energy	-3128.01144255	Eh
One Electron Energy	-5528.30711319	Eh
Two Electron Energy	2400.29567063	Eh
Potential Energy	-2184.92542336	Eh
Kinetic Energy	1090.04412606	Eh
Virial Ratio	2.00443759
Dispersion correction	-0.021664959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.88974	-22.28906	-1.39932
y	-14.24468	12.64572	-1.59895
z	1.06503	-0.94092	0.12411
μ [Debye]			5.40999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8812973	Eh
Final Single Point Energy	-1094.90296225
CPCM Dielectric	-0.03062294	Eh
Nuclear Repulsion	2033.13014526	Eh
Dispersion correction	-0.021664959	Eh

Report data

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