Tetramethrin_1R_CONF74_water

Title:	Tetramethrin_1R_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404074
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_CONF74_water
O	0.400933	1.834279	-1.072722
O	0.548523	1.293428	1.092172
O	-1.882986	0.330383	-2.525912
O	-2.375697	2.118960	1.625470
N	-1.887912	1.522426	-0.555072
C	3.558731	0.792104	0.403565
C	2.843052	-0.518381	0.335342
C	2.290585	0.664151	-0.429161
C	3.564132	1.551623	1.706678
C	4.832309	0.962370	-0.386417
C	3.376378	-1.677827	-0.424822
C	1.017471	1.274368	-0.021213
C	4.129548	-2.646569	0.102493
C	-0.857751	2.460792	-0.872312
C	4.612527	-3.797041	-0.725978
C	4.557665	-2.667276	1.537004
C	-3.231912	-0.348520	-0.631042
C	-3.379984	0.186238	0.581461
C	-3.910903	-1.576866	-1.109677
C	-4.275960	-0.332923	1.642078
C	-4.524936	-2.313379	0.082249
C	-5.236472	-1.358750	1.039270
C	-2.276332	0.487605	-1.396478
C	-2.511951	1.383893	0.680530
H	2.287501	-0.765482	1.236352
H	2.455254	0.650717	-1.500983
H	2.721138	1.311379	2.349722
H	3.566866	2.630312	1.538588
H	4.472938	1.306381	2.259881
H	5.676482	0.535878	0.160184
H	5.044209	2.020685	-0.548679
H	4.791229	0.478583	-1.361615
H	3.128358	-1.731315	-1.480962
H	-1.075270	2.953214	-1.816529
H	-0.814525	3.215053	-0.087466
H	5.703861	-3.853687	-0.718816
H	4.284315	-3.723553	-1.762541
H	4.252148	-4.747281	-0.324071
H	4.217049	-3.580200	2.031991
H	4.188841	-1.817058	2.108721
H	5.648288	-2.668282	1.608907
H	-4.681998	-1.305301	-1.837656
H	-3.204277	-2.217558	-1.642373
H	-3.673214	-0.783776	2.436472
H	-4.824307	0.488426	2.108837
H	-5.221731	-3.070601	-0.278084
H	-3.735289	-2.843712	0.621251
H	-5.718958	-1.920561	1.839571
H	-6.030320	-0.833713	0.501145

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	1.341376
O1	C14	1.420200
O2	C12	1.208264
O3	C23	1.206259
O4	C24	1.204907
N5	C24	1.391161
N5	C23	1.389132
N5	C14	1.429127
C6	C7	1.494731
C6	C9	1.508311
C6	C8	1.522498
C6	C10	1.508331
C7	C8	1.512636
C7	H25	1.086975
C7	C11	1.485463
C8	C12	1.469560
C8	H26	1.084481
C9	H28	1.091710
C9	H29	1.091836
C9	H27	1.087135
C10	H30	1.092381
C10	H32	1.089380
C10	H31	1.091449
C11	C13	1.335585
C11	H33	1.086189
C13	C16	1.497176
C13	C15	1.497738
C14	H34	1.086895
C14	H35	1.089386
C15	H37	1.089764
C15	H36	1.092827
C15	H38	1.092867
C16	H39	1.092914
C16	H41	1.092991
C16	H40	1.088927
C17	C18	1.333437
C17	C19	1.482887
C17	C23	1.482609
C18	C24	1.482455
C18	C20	1.482299
C19	H43	1.092507
C19	C21	1.529763
C19	H42	1.094664
C20	H44	1.094364
C20	C22	1.529144
C20	H45	1.092320
C21	H46	1.090297
C21	C22	1.527576
C21	H47	1.093306
C22	H49	1.093360
C22	H48	1.090370

Solvation input


CPCM Dielectric	-0.03990474Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86844698	Eh
Nuclear Repulsion	2101.02774775	Eh
Electronic Energy	-3195.89619473	Eh
One Electron Energy	-5664.84679467	Eh
Two Electron Energy	2468.95059994	Eh
Potential Energy	-2184.92536934	Eh
Kinetic Energy	1090.05692237	Eh
Virial Ratio	2.00441401
Dispersion correction	-0.023384293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.00412	-22.17664	-0.17252
y	-18.95170	17.66966	-1.28204
z	6.18380	-6.48069	-0.29689
μ [Debye]			3.37354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86844698	Eh
Final Single Point Energy	-1094.89183127
CPCM Dielectric	-0.03990474	Eh
Nuclear Repulsion	2101.02774775	Eh
Dispersion correction	-0.023384293	Eh

Report data

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