Tetramethrin_RR_CONF76_water

Title:	Tetramethrin_RR_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407979
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_CONF76_water
O	-0.475647	1.630354	1.255017
O	-0.604339	1.405579	-0.966513
O	2.356718	2.150557	-1.347549
O	1.797464	-0.088103	2.571175
N	1.816384	1.303453	0.735554
C	-3.664993	1.093604	-0.390203
C	-3.072579	-0.272815	-0.539343
C	-2.433687	0.716825	0.420576
C	-3.563212	2.050952	-1.551793
C	-4.938066	1.271461	0.401501
C	-3.723188	-1.478241	0.011700
C	-1.105319	1.273088	0.125312
C	-3.985904	-2.611434	-0.647538
C	0.810735	2.226255	1.157135
C	-4.671590	-3.754350	0.039350
C	-3.655833	-2.861687	-2.086932
C	3.344970	0.110408	-0.508132
C	3.183907	-0.549079	0.639521
C	4.260874	-0.291896	-1.602671
C	3.872686	-1.810875	1.003034
C	5.223637	-1.366177	-1.093111
C	4.508101	-2.419260	-0.248180
C	2.470763	1.309131	-0.492493
C	2.203719	0.189729	1.470103
H	-2.518459	-0.412067	-1.461612
H	-2.622631	0.542717	1.473914
H	-2.725176	1.840587	-2.211546
H	-4.472614	1.984073	-2.152270
H	-3.475178	3.082951	-1.205915
H	-5.805023	1.030401	-0.216845
H	-4.979804	0.644956	1.291408
H	-5.041597	2.308923	0.724401
H	-4.021634	-1.421756	1.054589
H	1.027536	2.582570	2.160818
H	0.808058	3.078363	0.478468
H	-5.608134	-4.007183	-0.464254
H	-4.054516	-4.656028	0.011394
H	-4.899040	-3.533315	1.081903
H	-3.042181	-3.760001	-2.189610
H	-4.568528	-3.048368	-2.658679
H	-3.128411	-2.041209	-2.569096
H	3.671912	-0.666563	-2.445700
H	4.807242	0.575688	-1.979535
H	4.632996	-1.601782	1.762177
H	3.169198	-2.508506	1.463470
H	5.721836	-1.839867	-1.939607
H	6.005596	-0.893243	-0.492770
H	5.206825	-3.204364	0.042482
H	3.729723	-2.897171	-0.849557

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	1.341775
O1	C14	1.421076
O2	C12	1.208560
O3	C23	1.205041
O4	C24	1.206065
N5	C24	1.389234
N5	C14	1.428504
N5	C23	1.391526
C6	C7	1.496762
C6	C9	1.508697
C6	C10	1.509683
C6	C8	1.521657
C7	C8	1.519544
C7	H25	1.084906
C7	C11	1.476480
C8	C12	1.470092
C8	H26	1.084221
C9	H29	1.091972
C9	H27	1.087121
C9	H28	1.091814
C10	H30	1.091822
C10	H32	1.091472
C10	H31	1.089121
C11	H33	1.086222
C11	C13	1.337064
C13	C16	1.497808
C13	C15	1.499412
C14	H35	1.089350
C14	H34	1.086896
C15	H36	1.093003
C15	H37	1.092971
C15	H38	1.089728
C16	H41	1.088044
C16	H40	1.093049
C16	H39	1.092739
C17	C23	1.483718
C17	C19	1.482816
C17	C18	1.333406
C18	C20	1.482797
C18	C24	1.482050
C19	C21	1.529916
C19	H42	1.094509
C19	H43	1.092358
C20	C22	1.529517
C20	H44	1.094573
C20	H45	1.092513
C21	C22	1.528033
C21	H47	1.093406
C21	H46	1.090477
C22	H48	1.090453
C22	H49	1.093584

Solvation input


CPCM Dielectric	-0.04086075Eh
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	-1094.87006289	Eh
Nuclear Repulsion	2094.36305317	Eh
Electronic Energy	-3189.23311606	Eh
One Electron Energy	-5651.52924067	Eh
Two Electron Energy	2462.29612461	Eh
Potential Energy	-2184.90823479	Eh
Kinetic Energy	1090.03817191	Eh
Virial Ratio	2.00443277
Dispersion correction	-0.022532123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.25788	20.54261	0.28473
y	-17.19687	15.95107	-1.24579
z	-8.89012	9.06616	0.17605
μ [Debye]			3.27888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87006289	Eh
Final Single Point Energy	-1094.89259501
CPCM Dielectric	-0.04086075	Eh
Nuclear Repulsion	2094.36305317	Eh
Dispersion correction	-0.022532123	Eh

Report data

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