Tetramethrin_1R_CONF167_water

Title:	Tetramethrin_1R_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415069
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_CONF167_water
O	0.180422	0.455292	0.549371
O	1.753611	0.938765	2.055151
O	-2.478769	2.538916	0.004072
O	-2.254945	-1.814012	1.283545
N	-2.085517	0.455792	0.913129
C	3.534561	1.196007	-0.540032
C	3.811813	-0.108497	0.141379
C	2.376985	0.283997	-0.166275
C	3.787735	2.471511	0.225075
C	3.795646	1.340357	-2.019856
C	4.394479	-1.270815	-0.557590
C	1.451995	0.597537	0.933431
C	5.377580	-2.060908	-0.112963
C	-0.829655	0.699010	1.529196
C	5.857413	-3.218929	-0.935817
C	6.084367	-1.897614	1.197510
C	-3.945169	0.661257	-0.430524
C	-3.878770	-0.617581	-0.056665
C	-5.013159	1.249174	-1.274075
C	-4.850113	-1.670547	-0.438763
C	-6.191597	0.277200	-1.353207
C	-5.732443	-1.162324	-1.580404
C	-2.784664	1.381458	0.145215
C	-2.673781	-0.798871	0.787026
H	4.078857	-0.005925	1.187807
H	1.915143	-0.221473	-1.007027
H	3.083329	3.252141	-0.068604
H	4.791427	2.835244	-0.002516
H	3.726362	2.347347	1.303818
H	4.849416	1.560644	-2.200874
H	3.210781	2.166432	-2.428302
H	3.539421	0.446611	-2.586966
H	3.966530	-1.502153	-1.528733
H	-0.790900	1.730293	1.877575
H	-0.710284	0.031341	2.381594
H	6.914847	-3.107383	-1.189016
H	5.296986	-3.325643	-1.864230
H	5.771778	-4.156275	-0.379942
H	5.891074	-2.753774	1.848713
H	5.805075	-0.997185	1.740523
H	7.165708	-1.868121	1.044630
H	-5.328630	2.213535	-0.869724
H	-4.611925	1.455735	-2.271279
H	-4.325932	-2.584480	-0.727299
H	-5.456517	-1.933345	0.433730
H	-6.764555	0.332512	-0.423553
H	-6.864116	0.585109	-2.154475
H	-5.174329	-1.219978	-2.518757
H	-6.597481	-1.817222	-1.689996

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	1.428185
O1	C12	1.335902
O2	C12	1.210646
O3	C23	1.205488
O4	C24	1.205183
N5	C14	1.419818
N5	C23	1.391171
N5	C24	1.391451
C6	C7	1.497638
C6	C8	1.520342
C6	C10	1.509596
C6	C9	1.508773
C7	C8	1.519024
C7	H25	1.084825
C7	C11	1.476157
C8	H26	1.084279
C8	C12	1.470805
C9	H28	1.091557
C9	H27	1.091704
C9	H29	1.087598
C10	H32	1.089058
C10	H30	1.091662
C10	H31	1.091465
C11	H33	1.086175
C11	C13	1.337321
C13	C16	1.497849
C13	C15	1.499447
C14	H34	1.089227
C14	H35	1.089318
C15	H38	1.093137
C15	H37	1.089687
C15	H36	1.093032
C16	H39	1.092903
C16	H41	1.092493
C16	H40	1.087952
C17	C19	1.482507
C17	C23	1.482207
C17	C18	1.334019
C18	C24	1.482120
C18	C20	1.482647
C19	H43	1.094565
C19	H42	1.092252
C19	C21	1.529612
C20	H44	1.092379
C20	C22	1.529752
C20	H45	1.094547
C21	H46	1.093434
C21	C22	1.527963
C21	H47	1.090468
C22	H48	1.093308
C22	H49	1.090501

Solvation input


CPCM Dielectric	-0.03734647Eh
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	-1094.87158764	Eh
Nuclear Repulsion	2028.61072975	Eh
Electronic Energy	-3123.48231739	Eh
One Electron Energy	-5519.31746115	Eh
Two Electron Energy	2395.83514376	Eh
Potential Energy	-2184.90816082	Eh
Kinetic Energy	1090.03657318	Eh
Virial Ratio	2.00443564
Dispersion correction	-0.021459493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.56468	-22.86789	-1.30321
y	-6.23187	5.65334	-0.57853
z	-11.90245	10.22878	-1.67367
μ [Debye]			5.58861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87158764	Eh
Final Single Point Energy	-1094.89304713
CPCM Dielectric	-0.03734647	Eh
Nuclear Repulsion	2028.61072975	Eh
Dispersion correction	-0.021459493	Eh

Report data

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