Tetramethrin_1R_CONF162_water

Title:	Tetramethrin_1R_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407007
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_CONF162_water
O	0.197117	0.832293	-0.146948
O	1.740825	2.190506	0.718625
O	-2.194949	-0.051638	2.082172
O	-2.520650	1.671753	-2.108943
N	-2.074126	1.076560	0.074502
C	3.718740	0.402637	-0.954033
C	3.700802	-0.082762	0.460472
C	2.389939	0.106459	-0.277390
C	4.153838	1.821533	-1.221813
C	4.115963	-0.553202	-2.052284
C	4.100650	-1.454285	0.844068
C	1.456259	1.157882	0.153121
C	5.116041	-1.776553	1.650700
C	-0.830565	1.735514	0.260737
C	5.404875	-3.207282	1.989962
C	6.047198	-0.780794	2.271596
C	-3.850386	-0.365198	0.343013
C	-3.944458	0.139156	-0.888438
C	-4.814434	-1.311716	0.953739
C	-5.017144	-0.178966	-1.861029
C	-6.093803	-1.343585	0.116138
C	-5.795348	-1.405401	-1.381069
C	-2.636751	0.189423	0.986823
C	-2.798907	1.053923	-1.112179
H	3.914262	0.690081	1.192050
H	1.908137	-0.804031	-0.616203
H	5.224476	1.835253	-1.434726
H	3.982879	2.490074	-0.381507
H	3.641775	2.232685	-2.093722
H	3.731217	-0.211140	-3.014535
H	3.744071	-1.563751	-1.887775
H	5.203514	-0.607431	-2.131219
H	3.502627	-2.261893	0.431398
H	-0.804605	2.642063	-0.342729
H	-0.720060	2.004564	1.310171
H	6.417510	-3.486713	1.687831
H	4.707467	-3.892850	1.508704
H	5.348903	-3.371357	3.069187
H	5.806436	0.252355	2.029179
H	7.072526	-0.965640	1.941517
H	6.051809	-0.878963	3.359818
H	-4.359605	-2.305731	1.007685
H	-5.029222	-1.021552	1.984590
H	-5.679667	0.686718	-1.959204
H	-4.592857	-0.348201	-2.853290
H	-6.701830	-2.198995	0.411946
H	-6.684355	-0.448588	0.330323
H	-6.725148	-1.488917	-1.944453
H	-5.214947	-2.306457	-1.597064

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	1.427636
O1	C12	1.334724
O2	C12	1.211233
O3	C23	1.205441
O4	C24	1.205271
N5	C14	1.419629
N5	C23	1.391362
N5	C24	1.390695
C6	C8	1.520289
C6	C7	1.495580
C6	C10	1.509162
C6	C9	1.508072
C7	H25	1.085384
C7	C8	1.516116
C7	C11	1.479223
C8	H26	1.084398
C8	C12	1.470574
C9	H27	1.091689
C9	H29	1.091549
C9	H28	1.087331
C10	H32	1.091759
C10	H30	1.091312
C10	H31	1.089301
C11	C13	1.336238
C11	H33	1.086351
C13	C16	1.498032
C13	C15	1.498502
C14	H35	1.088995
C14	H34	1.089347
C15	H36	1.093067
C15	H38	1.093060
C15	H37	1.089950
C16	H41	1.092651
C16	H40	1.092894
C16	H39	1.088177
C17	C19	1.482657
C17	C23	1.481555
C17	C18	1.334052
C18	C24	1.482952
C18	C20	1.482495
C19	H42	1.094461
C19	H43	1.092238
C19	C21	1.529502
C20	H45	1.092356
C20	C22	1.529740
C20	H44	1.094524
C21	H47	1.093456
C21	C22	1.527915
C21	H46	1.090379
C22	H49	1.093353
C22	H48	1.090369

Solvation input


CPCM Dielectric	-0.03724197Eh
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	-1094.87097415	Eh
Nuclear Repulsion	2029.49311592	Eh
Electronic Energy	-3124.36409007	Eh
One Electron Energy	-5521.09209442	Eh
Two Electron Energy	2396.72800435	Eh
Potential Energy	-2184.92188037	Eh
Kinetic Energy	1090.05090622	Eh
Virial Ratio	2.00442187
Dispersion correction	-0.021630235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.97201	-23.19378	-1.22177
y	-14.56216	12.89022	-1.67194
z	-0.91785	0.28514	-0.63270
μ [Debye]			5.50371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87097415	Eh
Final Single Point Energy	-1094.89260438
CPCM Dielectric	-0.03724197	Eh
Nuclear Repulsion	2029.49311592	Eh
Dispersion correction	-0.021630235	Eh

Report data

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