Tetramethrin_RR_CONF27_water

Title:	Tetramethrin_RR_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406752
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_CONF27_water
O	-0.591081	1.256247	1.582621
O	-0.183857	-0.929591	1.315679
O	2.793627	-0.582404	2.065986
O	1.060220	2.841232	-0.372902
N	1.728875	1.263666	1.170790
C	-2.164393	-0.144917	-1.115855
C	-2.709490	-1.214933	-0.227019
C	-2.168125	0.046777	0.396537
C	-0.863481	-0.389937	-1.842386
C	-3.115210	0.741409	-1.881302
C	-4.163243	-1.516999	-0.145934
C	-0.898348	0.028479	1.137874
C	-4.783837	-1.967055	0.947720
C	0.697777	1.473564	2.141583
C	-6.251650	-2.266802	0.947583
C	-4.083272	-2.210746	2.248740
C	3.205091	0.142702	-0.203199
C	2.707961	1.154575	-0.915704
C	4.192792	-0.845052	-0.700512
C	3.064128	1.468982	-2.319929
C	4.268548	-0.759658	-2.226081
C	4.318096	0.687309	-2.715556
C	2.590231	0.168241	1.145887
C	1.736745	1.888786	-0.072649
H	-2.054096	-2.075474	-0.113923
H	-2.889556	0.771950	0.757564
H	-1.066564	-0.830433	-2.820270
H	-0.327203	0.546806	-2.011589
H	-0.197562	-1.071135	-1.314495
H	-4.029575	0.952523	-1.326804
H	-2.641569	1.697367	-2.112146
H	-3.397402	0.276536	-2.828163
H	-4.745945	-1.376491	-1.052062
H	0.885122	0.830693	3.000770
H	0.687292	2.507595	2.474616
H	-6.770801	-1.671547	1.703126
H	-6.713180	-2.063322	-0.018515
H	-6.438757	-3.313936	1.198724
H	-3.018311	-1.987991	2.214340
H	-4.527718	-1.607882	3.044973
H	-4.196580	-3.253646	2.555551
H	5.169297	-0.638292	-0.251412
H	3.918772	-1.852100	-0.378488
H	2.220649	1.206324	-2.967156
H	3.216158	2.543412	-2.444763
H	5.145280	-1.303990	-2.578543
H	3.395032	-1.257439	-2.656590
H	4.436356	0.712042	-3.799368
H	5.197042	1.181321	-2.292282

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	1.341502
O1	C14	1.421556
O2	C12	1.208309
O3	C23	1.204749
O4	C24	1.206230
N5	C24	1.391753
N5	C14	1.431663
N5	C23	1.393740
C6	C7	1.494020
C6	C8	1.524497
C6	C9	1.510051
C6	C10	1.508488
C7	C8	1.507916
C7	C11	1.487016
C7	H25	1.087595
C8	H26	1.084748
C8	C12	1.470459
C9	H28	1.092571
C9	H27	1.091575
C9	H29	1.089104
C10	H30	1.090000
C10	H31	1.091550
C10	H32	1.091918
C11	H33	1.086440
C11	C13	1.335577
C13	C15	1.498107
C13	C16	1.497608
C14	H34	1.089304
C14	H35	1.086389
C15	H38	1.092964
C15	H37	1.089844
C15	H36	1.093019
C16	H41	1.092983
C16	H39	1.088552
C16	H40	1.093144
C17	C23	1.482814
C17	C19	1.482745
C17	C18	1.333675
C18	C20	1.482415
C18	C24	1.480901
C19	H43	1.092214
C19	C21	1.529834
C19	H42	1.094533
C20	H45	1.092290
C20	H44	1.095148
C20	C22	1.529696
C21	C22	1.528317
C21	H46	1.090498
C21	H47	1.093688
C22	H48	1.090525
C22	H49	1.093506

Solvation input


CPCM Dielectric	-0.03868911Eh
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	-1094.86709598	Eh
Nuclear Repulsion	2167.88336245	Eh
Electronic Energy	-3262.75045843	Eh
One Electron Energy	-5798.28981292	Eh
Two Electron Energy	2535.53935449	Eh
Potential Energy	-2184.90577131	Eh
Kinetic Energy	1090.03867533	Eh
Virial Ratio	2.00442959
Dispersion correction	-0.026209939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.63621	17.78257	0.14636
y	-10.75001	11.01076	0.26075
z	-13.84709	12.37877	-1.46832
μ [Debye]			3.80878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86709598	Eh
Final Single Point Energy	-1094.89330592
CPCM Dielectric	-0.03868911	Eh
Nuclear Repulsion	2167.88336245	Eh
Dispersion correction	-0.026209939	Eh

Report data

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