Tetramethrin_RR_CONF125_water

Title:	Tetramethrin_RR_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406802
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_RR_CONF125_water
O	-0.522566	-0.923718	0.895825
O	-0.408994	1.164075	1.677723
O	1.762076	-1.664125	-1.153984
O	2.493914	0.814791	2.588690
N	1.830190	-0.619194	0.899652
C	-2.527700	0.207602	-1.133927
C	-3.267312	-0.483578	-0.029203
C	-2.244776	0.584215	0.312406
C	-1.538843	-0.588217	-1.950215
C	-3.236543	1.262859	-1.948223
C	-4.692674	-0.210028	0.257707
C	-0.983817	0.322973	1.024272
C	-5.688303	-1.101887	0.234623
C	0.712590	-1.265233	1.511548
C	-7.095844	-0.690639	0.544957
C	-5.524781	-2.552076	-0.100482
C	3.323931	0.126894	-0.690015
C	3.534936	0.851750	0.409160
C	4.061600	0.280410	-1.966758
C	4.561416	1.912009	0.550623
C	4.835124	1.600052	-1.948666
C	5.546647	1.826884	-0.616065
C	2.232881	-0.836978	-0.412658
C	2.587058	0.406795	1.459037
H	-2.938333	-1.501856	0.148141
H	-2.660433	1.542925	0.603243
H	-2.022612	-0.913835	-2.872996
H	-0.675491	0.017588	-2.231781
H	-1.182495	-1.482202	-1.445290
H	-2.512076	1.912905	-2.442194
H	-3.844399	0.795547	-2.725390
H	-3.890990	1.894689	-1.349058
H	-4.941971	0.819038	0.500401
H	0.790944	-2.342492	1.392275
H	0.709422	-1.031352	2.575238
H	-7.173358	0.369169	0.786318
H	-7.758090	-0.895304	-0.300096
H	-7.491750	-1.259630	1.390305
H	-6.114137	-2.804393	-0.985794
H	-4.495667	-2.844896	-0.297565
H	-5.904579	-3.180637	0.708555
H	4.742163	-0.566799	-2.096512
H	3.369883	0.244649	-2.811463
H	4.068689	2.889144	0.573579
H	5.078927	1.813407	1.507616
H	5.557706	1.609797	-2.765246
H	4.141282	2.424853	-2.132913
H	6.139913	2.740838	-0.659282
H	6.246587	1.006518	-0.435643

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	1.421745
O1	C12	1.335474
O2	C12	1.210319
O3	C23	1.206397
O4	C24	1.204679
N5	C24	1.392269
N5	C14	1.428570
N5	C23	1.389873
C6	C7	1.498389
C6	C10	1.509670
C6	C8	1.521106
C6	C9	1.509136
C7	C11	1.479461
C7	C8	1.517385
C7	H25	1.084697
C8	H26	1.084657
C8	C12	1.471400
C9	H28	1.091630
C9	H27	1.091597
C9	H29	1.086804
C10	H30	1.091522
C10	H32	1.089270
C10	H31	1.091722
C11	H33	1.086290
C11	C13	1.336870
C13	C16	1.497359
C13	C15	1.498867
C14	H34	1.086670
C14	H35	1.089104
C15	H38	1.093209
C15	H37	1.092965
C15	H36	1.089705
C16	H41	1.092646
C16	H39	1.093061
C16	H40	1.087962
C17	C23	1.482014
C17	C19	1.482496
C17	C18	1.333464
C18	C20	1.482505
C18	C24	1.482801
C19	H43	1.092373
C19	H42	1.094425
C19	C21	1.529746
C20	H44	1.094577
C20	H45	1.092417
C20	C22	1.529407
C21	C22	1.527594
C21	H47	1.093463
C21	H46	1.090423
C22	H49	1.093375
C22	H48	1.090479

Solvation input


CPCM Dielectric	-0.04174301Eh
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	-1094.86782905	Eh
Nuclear Repulsion	2109.22990857	Eh
Electronic Energy	-3204.09773762	Eh
One Electron Energy	-5680.96035504	Eh
Two Electron Energy	2476.86261743	Eh
Potential Energy	-2184.91154139	Eh
Kinetic Energy	1090.04371233	Eh
Virial Ratio	2.00442562
Dispersion correction	-0.024040573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.65348	21.04593	0.39246
y	0.97479	-1.31752	-0.34273
z	-14.86864	13.26803	-1.60061
μ [Debye]			4.27857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86782905	Eh
Final Single Point Energy	-1094.89186963
CPCM Dielectric	-0.04174301	Eh
Nuclear Repulsion	2109.22990857	Eh
Dispersion correction	-0.024040573	Eh

Report data

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