Tetramethrin_1R_CONF178_water

Title:	Tetramethrin_1R_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444210
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_CONF178_water
O	0.652890	1.081343	-1.237904
O	1.580636	2.992738	-0.523354
O	-2.170253	-0.615097	-2.260895
O	-1.459865	2.523767	0.938764
N	-1.649491	1.206969	-0.943905
C	2.387646	0.028839	1.175466
C	2.751505	-0.547568	-0.163074
C	2.652196	0.953645	-0.001853
C	0.978365	-0.171091	1.680422
C	3.410416	0.061888	2.283933
C	4.072978	-1.143393	-0.445484
C	1.591666	1.786024	-0.598110
C	4.304784	-2.309712	-1.057654
C	-0.540575	1.717660	-1.680338
C	5.707404	-2.779931	-1.302100
C	3.244819	-3.248428	-1.547497
C	-3.170446	-0.296219	-0.081552
C	-2.952243	0.617311	0.866179
C	-4.129242	-1.422457	0.023219
C	-3.604710	0.638618	2.197331
C	-5.063989	-1.181251	1.209343
C	-4.302288	-0.700266	2.443760
C	-2.304589	0.015050	-1.242327
C	-1.949296	1.584787	0.361919
H	1.916244	-1.007376	-0.677947
H	3.591826	1.491668	0.066326
H	0.262102	-0.370481	0.885237
H	0.633840	0.698277	2.243805
H	0.951752	-1.027899	2.356193
H	3.451279	-0.902901	2.793316
H	3.141894	0.815281	3.026724
H	4.413563	0.294066	1.928965
H	4.934579	-0.560076	-0.133009
H	-0.670107	1.477349	-2.732382
H	-0.490608	2.798026	-1.570325
H	6.450378	-2.069771	-0.939927
H	5.884448	-2.939911	-2.368827
H	5.890928	-3.740142	-0.813143
H	3.344352	-3.414870	-2.622112
H	2.229886	-2.908411	-1.356230
H	3.358613	-4.226579	-1.074968
H	-4.693695	-1.527763	-0.905938
H	-3.576123	-2.358436	0.148915
H	-2.868399	0.846352	2.977012
H	-4.323775	1.463015	2.232356
H	-5.811173	-0.433251	0.930506
H	-5.608087	-2.098298	1.437244
H	-3.555462	-1.448994	2.721508
H	-4.982187	-0.606239	3.290972

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	1.336867
O1	C14	1.423027
O2	C12	1.209078
O3	C23	1.205244
O4	C24	1.205809
N5	C23	1.392437
N5	C24	1.392051
N5	C14	1.425775
C6	C9	1.510306
C6	C10	1.508592
C6	C8	1.520307
C6	C7	1.502108
C7	C8	1.513108
C7	C11	1.476839
C7	H25	1.083595
C8	H26	1.084906
C8	C12	1.474144
C9	H29	1.091556
C9	H27	1.088627
C9	H28	1.091741
C10	H30	1.091769
C10	H31	1.091533
C10	H32	1.089134
C11	C13	1.337455
C11	H33	1.086396
C13	C15	1.499401
C13	C16	1.498219
C14	H34	1.086888
C14	H35	1.087102
C15	H37	1.093090
C15	H36	1.089728
C15	H38	1.093053
C16	H41	1.092251
C16	H40	1.087329
C16	H39	1.091974
C17	C23	1.481214
C17	C19	1.482794
C17	C18	1.334295
C18	C20	1.482610
C18	C24	1.481955
C19	H42	1.092259
C19	H43	1.094439
C19	C21	1.529321
C20	H44	1.092341
C20	H45	1.094491
C20	C22	1.529690
C21	H46	1.093407
C21	H47	1.090393
C21	C22	1.528175
C22	H49	1.090354
C22	H48	1.093383

Solvation input


CPCM Dielectric	-0.04168676Eh
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	-1094.86867469	Eh
Nuclear Repulsion	2137.87749107	Eh
Electronic Energy	-3232.74616576	Eh
One Electron Energy	-5737.47122054	Eh
Two Electron Energy	2504.72505478	Eh
Potential Energy	-2184.91233356	Eh
Kinetic Energy	1090.04365887	Eh
Virial Ratio	2.00442644
Dispersion correction	-0.024905296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.59210	-13.90256	-1.31047
y	-21.30102	19.06689	-2.23412
z	11.13992	-10.14120	0.99872
μ [Debye]			7.05599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86867469	Eh
Final Single Point Energy	-1094.89357998
CPCM Dielectric	-0.04168676	Eh
Nuclear Repulsion	2137.87749107	Eh
Dispersion correction	-0.024905296	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License