Tetramethrin_1R_CONF129_water

Title:	Tetramethrin_1R_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415087
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_CONF129_water
O	0.273348	1.301555	-0.523062
O	1.555787	2.007722	1.175578
O	-1.699759	0.155437	1.807517
O	-2.771081	1.816219	-2.278518
N	-2.009115	1.312752	-0.158997
C	3.774071	0.733545	-0.711292
C	3.553042	-0.090412	0.520465
C	2.362042	0.323728	-0.322339
C	4.224608	2.164006	-0.544867
C	4.322824	0.087516	-1.959749
C	3.902745	-1.521612	0.605918
C	1.393353	1.293993	0.213691
C	4.496653	-2.136319	1.634560
C	-0.828404	2.106418	-0.113172
C	4.766964	-3.610858	1.590567
C	4.935063	-1.466222	2.901100
C	-3.491396	-0.397534	0.273352
C	-3.800823	0.087826	-0.930356
C	-4.215501	-1.490231	0.966588
C	-4.910808	-0.397543	-1.785121
C	-5.557015	-1.729690	0.272400
C	-5.417421	-1.738113	-1.249262
C	-2.311658	0.337366	0.784661
C	-2.842143	1.169653	-1.263726
H	3.650998	0.471338	1.442744
H	1.926475	-0.442338	-0.954310
H	5.314018	2.211098	-0.592514
H	3.923482	2.601796	0.404474
H	3.834739	2.792870	-1.347569
H	3.933420	-0.915581	-2.127474
H	5.411034	0.018724	-1.905176
H	4.074008	0.686667	-2.837379
H	3.633655	-2.128970	-0.253395
H	-0.930990	2.942064	-0.802353
H	-0.688421	2.495681	0.892407
H	4.270018	-4.123605	2.418402
H	5.834756	-3.818021	1.697850
H	4.426568	-4.065662	0.660574
H	4.808121	-0.385481	2.899118
H	5.990586	-1.673410	3.094740
H	4.383593	-1.864863	3.757065
H	-3.601540	-2.396142	0.948831
H	-4.358677	-1.243127	2.020878
H	-5.713326	0.346854	-1.789525
H	-4.579734	-0.490456	-2.821913
H	-5.981874	-2.673692	0.614962
H	-6.258424	-0.944199	0.567088
H	-6.375746	-1.975776	-1.712055
H	-4.721140	-2.528014	-1.543745

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	1.424665
O1	C12	1.340624
O2	C12	1.208727
O3	C23	1.205717
O4	C24	1.205363
N5	C14	1.423406
N5	C23	1.390468
N5	C24	1.390985
C6	C10	1.509016
C6	C9	1.508940
C6	C8	1.520875
C6	C7	1.498327
C7	H25	1.084323
C7	C8	1.516678
C7	C11	1.475780
C8	H26	1.084418
C8	C12	1.472108
C9	H27	1.091468
C9	H28	1.087927
C9	H29	1.091695
C10	H32	1.091387
C10	H31	1.091747
C10	H30	1.089023
C11	C13	1.337421
C11	H33	1.086145
C13	C16	1.498451
C13	C15	1.499756
C14	H35	1.087341
C14	H34	1.088025
C15	H38	1.089772
C15	H36	1.093241
C15	H37	1.092980
C16	H39	1.088172
C16	H40	1.092956
C16	H41	1.093485
C17	C18	1.334253
C17	C19	1.482866
C17	C23	1.480978
C18	C24	1.483426
C18	C20	1.482657
C19	H43	1.092285
C19	H42	1.094504
C19	C21	1.529345
C20	H45	1.092328
C20	C22	1.530010
C20	H44	1.094615
C21	C22	1.528075
C21	H47	1.093532
C21	H46	1.090410
C22	H48	1.090435
C22	H49	1.093376

Solvation input


CPCM Dielectric	-0.03846453Eh
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	-1094.87030058	Eh
Nuclear Repulsion	2050.85943870	Eh
Electronic Energy	-3145.72973928	Eh
One Electron Energy	-5564.03626818	Eh
Two Electron Energy	2418.30652891	Eh
Potential Energy	-2184.90682790	Eh
Kinetic Energy	1090.03652732	Eh
Virial Ratio	2.00443451
Dispersion correction	-0.021763311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.47754	-21.58029	-1.10275
y	-16.68880	15.07561	-1.61319
z	1.56819	-2.35595	-0.78776
μ [Debye]			5.35530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87030058	Eh
Final Single Point Energy	-1094.89206389
CPCM Dielectric	-0.03846453	Eh
Nuclear Repulsion	2050.8594387	Eh
Dispersion correction	-0.021763311	Eh

Report data

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