Tetramethrin_1R_CONF190_water

Title:	Tetramethrin_1R_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415057
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_CONF190_water
O	0.628434	1.066884	-1.367113
O	1.250113	3.045015	-0.512553
O	-1.691729	2.463873	0.653954
O	-2.085315	-0.859371	-2.415982
N	-1.695624	1.033688	-1.156066
C	2.322323	0.090080	1.077809
C	2.881037	-0.309245	-0.253950
C	2.547363	1.138118	-0.007334
C	0.923833	-0.343688	1.446751
C	3.250610	0.171010	2.262735
C	4.305406	-0.696048	-0.433230
C	1.425616	1.855327	-0.636586
C	4.788389	-1.918043	-0.196690
C	-0.594758	1.572849	-1.884886
C	6.231454	-2.246098	-0.427076
C	3.947407	-3.046801	0.314282
C	-3.118920	0.509716	0.579717
C	-3.227934	-0.471650	-0.317464
C	-3.900911	0.607631	1.835626
C	-4.133371	-1.640116	-0.199725
C	-5.081742	-0.362465	1.772591
C	-4.667839	-1.729690	1.230680
C	-2.105075	1.477115	0.097246
C	-2.297205	-0.190150	-1.435905
H	2.177977	-0.845360	-0.885067
H	3.386482	1.798146	0.186501
H	0.302804	-0.579709	0.584007
H	0.413322	0.422475	2.034706
H	0.974758	-1.245188	2.060767
H	3.379999	-0.816127	2.712627
H	2.840246	0.832117	3.028681
H	4.238239	0.544938	1.994582
H	4.985196	0.071073	-0.792914
H	-0.663460	1.244804	-2.918821
H	-0.629606	2.659485	-1.859815
H	6.706335	-2.592494	0.494218
H	6.794174	-1.388700	-0.795853
H	6.337287	-3.057217	-1.152031
H	2.910400	-2.764563	0.490233
H	4.353198	-3.433429	1.252697
H	3.952502	-3.883452	-0.389298
H	-3.251305	0.374016	2.684910
H	-4.244128	1.632907	1.989673
H	-4.953973	-1.530572	-0.915195
H	-3.609627	-2.556538	-0.480096
H	-5.518688	-0.470285	2.765795
H	-5.859243	0.060611	1.130744
H	-5.514302	-2.416285	1.260601
H	-3.895446	-2.155041	1.877107

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	1.338212
O1	C14	1.421368
O2	C12	1.208943
O3	C23	1.206014
O4	C24	1.205531
N5	C23	1.391067
N5	C14	1.426106
N5	C24	1.392117
C6	C9	1.509983
C6	C10	1.507420
C6	C8	1.525307
C6	C7	1.498400
C7	C11	1.486804
C7	C8	1.505662
C7	H25	1.086288
C8	H26	1.085048
C8	C12	1.472638
C9	H29	1.091930
C9	H27	1.088903
C9	H28	1.092391
C10	H31	1.091849
C10	H32	1.089559
C10	H30	1.092513
C11	H33	1.086260
C11	C13	1.335101
C13	C16	1.497477
C13	C15	1.497710
C14	H34	1.086902
C14	H35	1.087484
C15	H37	1.089854
C15	H38	1.093012
C15	H36	1.092833
C16	H40	1.093055
C16	H39	1.089037
C16	H41	1.093177
C17	C19	1.482702
C17	C23	1.482066
C17	C18	1.334128
C18	C24	1.482029
C18	C20	1.482900
C19	H42	1.094462
C19	H43	1.092117
C19	C21	1.529517
C20	H44	1.094205
C20	H45	1.092129
C20	C22	1.529620
C21	H47	1.093375
C21	C22	1.527837
C21	H46	1.090413
C22	H49	1.093335
C22	H48	1.090325

Solvation input


CPCM Dielectric	-0.04192579Eh
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	-1094.86719805	Eh
Nuclear Repulsion	2135.57875786	Eh
Electronic Energy	-3230.44595592	Eh
One Electron Energy	-5733.00149323	Eh
Two Electron Energy	2502.55553731	Eh
Potential Energy	-2184.91294637	Eh
Kinetic Energy	1090.04574831	Eh
Virial Ratio	2.00442316
Dispersion correction	-0.025661320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.35499	-15.45174	-1.09675
y	-20.12680	17.79792	-2.32888
z	15.28851	-14.26711	1.02139
μ [Debye]			7.03934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86719805	Eh
Final Single Point Energy	-1094.89285937
CPCM Dielectric	-0.04192579	Eh
Nuclear Repulsion	2135.57875786	Eh
Dispersion correction	-0.025661320	Eh

Report data

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