Tetramethrin_1R_CONF16_water

Title:	Tetramethrin_1R_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408258
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_CONF16_water
O	0.517600	1.763073	-1.421529
O	0.358765	-0.467505	-1.517123
O	-1.464406	2.633349	0.681913
O	-2.549608	-0.320163	-2.597916
N	-1.807425	1.380932	-1.221796
C	2.245220	0.166638	1.041433
C	2.895906	-0.713718	0.009260
C	2.228850	0.562561	-0.426296
C	0.975978	-0.309116	1.704456
C	3.113534	1.002714	1.946698
C	4.367729	-0.830247	-0.112274
C	0.962076	0.522586	-1.178343
C	5.085126	-1.929691	0.136086
C	-0.758104	1.925713	-2.026822
C	6.571995	-1.941465	-0.052382
C	4.498161	-3.226352	0.604639
C	-2.945209	0.717984	0.670429
C	-3.259252	-0.150125	-0.291875
C	-3.469545	0.684213	2.056831
C	-4.181034	-1.300913	-0.132927
C	-4.669746	-0.261068	2.123714
C	-4.415461	-1.558342	1.356455
C	-1.995808	1.710330	0.115225
C	-2.527399	0.227513	-1.524955
H	2.335154	-1.615167	-0.216853
H	2.871872	1.400121	-0.677607
H	0.386076	-0.973689	1.074848
H	0.344051	0.534464	1.991518
H	1.218866	-0.859267	2.615527
H	2.560655	1.866940	2.318751
H	4.008513	1.371691	1.447292
H	3.433632	0.418179	2.811677
H	4.896942	0.061145	-0.437260
H	-0.798026	1.465670	-3.013580
H	-0.877514	3.000021	-2.137677
H	6.947372	-0.989846	-0.428085
H	6.872340	-2.723696	-0.754276
H	7.083342	-2.160318	0.888530
H	5.068411	-3.617826	1.450203
H	4.551958	-3.985865	-0.180103
H	3.458779	-3.143898	0.917549
H	-2.673854	0.349714	2.730560
H	-3.741771	1.689185	2.386853
H	-5.125367	-1.078445	-0.639874
H	-3.774426	-2.186805	-0.625601
H	-4.904639	-0.480515	3.165552
H	-5.545431	0.240484	1.702562
H	-5.257674	-2.239602	1.481150
H	-3.539188	-2.060683	1.775841

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	1.339965
O1	C14	1.421356
O2	C12	1.207906
O3	C23	1.206436
O4	C24	1.204860
N5	C23	1.389826
N5	C14	1.430359
N5	C24	1.393070
C6	C7	1.504593
C6	C10	1.507480
C6	C9	1.508946
C6	C8	1.520280
C7	C8	1.504513
C7	H25	1.085440
C7	C11	1.481422
C8	H26	1.085422
C8	C12	1.473733
C9	H27	1.089058
C9	H29	1.091655
C9	H28	1.092412
C10	H31	1.089283
C10	H32	1.091940
C10	H30	1.091323
C11	C13	1.336083
C11	H33	1.086399
C13	C16	1.498466
C13	C15	1.498812
C14	H35	1.086593
C14	H34	1.089461
C15	H36	1.089789
C15	H37	1.093045
C15	H38	1.093018
C16	H39	1.092436
C16	H41	1.088589
C16	H40	1.093423
C17	C19	1.482626
C17	C23	1.481339
C17	C18	1.333516
C18	C20	1.482990
C18	C24	1.482803
C19	H42	1.094954
C19	H43	1.092241
C19	C21	1.529219
C20	C22	1.529537
C20	H44	1.094647
C20	H45	1.092182
C21	H47	1.093502
C21	C22	1.528485
C21	H46	1.090302
C22	H49	1.093657
C22	H48	1.090407

Solvation input


CPCM Dielectric	-0.03950931Eh
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	-1094.86828263	Eh
Nuclear Repulsion	2146.22980113	Eh
Electronic Energy	-3241.09808376	Eh
One Electron Energy	-5755.04696522	Eh
Two Electron Energy	2513.94888145	Eh
Potential Energy	-2184.91516870	Eh
Kinetic Energy	1090.04688607	Eh
Virial Ratio	2.00442311
Dispersion correction	-0.025260602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43652	-18.78073	-0.34422
y	-15.02410	14.84014	-0.18397
z	18.54450	-16.92958	1.61492
μ [Debye]			4.22297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86828263	Eh
Final Single Point Energy	-1094.89354324
CPCM Dielectric	-0.03950931	Eh
Nuclear Repulsion	2146.22980113	Eh
Dispersion correction	-0.025260602	Eh

Report data

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