Tetramethrin_1R_CONF116_water

Title:	Tetramethrin_1R_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404132
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_CONF116_water
O	0.484843	-0.797375	-1.123238
O	0.431313	1.390939	-1.554893
O	-1.798823	-1.857081	0.742070
O	-2.483726	1.294638	-2.464404
N	-1.856754	-0.451074	-1.082942
C	2.450770	-0.065067	1.118200
C	3.231542	-0.538612	-0.070741
C	2.208268	0.566792	-0.244868
C	1.446832	-1.002691	1.743195
C	3.125450	0.827839	2.131221
C	4.663288	-0.205284	-0.260046
C	0.970259	0.443379	-1.029276
C	5.680743	-1.070033	-0.204847
C	-0.748577	-0.993641	-1.803794
C	7.092869	-0.614350	-0.418619
C	5.531731	-2.532513	0.081382
C	-3.302561	0.038030	0.645343
C	-3.506050	0.955876	-0.300444
C	-4.016364	-0.024813	1.943621
C	-4.508820	2.045821	-0.229745
C	-4.764672	1.288907	2.175794
C	-5.484739	1.765870	0.914800
C	-2.250154	-0.892918	0.174802
C	-2.583247	0.685241	-1.430146
H	2.924120	-1.511344	-0.440592
H	2.625658	1.562946	-0.345350
H	1.112478	-1.787973	1.070708
H	0.571103	-0.462331	2.107592
H	1.906978	-1.493421	2.603192
H	2.380497	1.361027	2.724838
H	3.776162	1.571157	1.672432
H	3.730759	0.233564	2.818738
H	4.892817	0.838968	-0.452952
H	-0.848687	-2.072191	-1.890225
H	-0.730676	-0.562643	-2.803503
H	7.707508	-0.818579	0.461936
H	7.154302	0.452345	-0.633200
H	7.556332	-1.153628	-1.248817
H	4.498324	-2.851900	0.202584
H	6.067327	-2.793952	0.997995
H	5.978947	-3.131869	-0.715408
H	-4.710477	-0.870903	1.934443
H	-3.310755	-0.221538	2.754068
H	-3.995782	3.000671	-0.078312
H	-5.038078	2.135993	-1.181085
H	-5.479457	1.162573	2.989533
H	-4.054119	2.054986	2.498184
H	-6.060697	2.666373	1.130333
H	-6.200749	1.002978	0.597269

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	1.422323
O1	C12	1.335638
O2	C12	1.210209
O3	C23	1.206276
O4	C24	1.204557
N5	C23	1.389932
N5	C14	1.429008
N5	C24	1.392679
C6	C7	1.499143
C6	C8	1.521843
C6	C10	1.509532
C6	C9	1.509188
C7	C8	1.516353
C7	C11	1.482174
C7	H25	1.085129
C8	H26	1.084728
C8	C12	1.470780
C9	H28	1.091639
C9	H29	1.091854
C9	H27	1.086600
C10	H31	1.089236
C10	H32	1.091898
C10	H30	1.091616
C11	H33	1.086443
C11	C13	1.336433
C13	C16	1.497658
C13	C15	1.499148
C14	H35	1.088806
C14	H34	1.086629
C15	H38	1.093091
C15	H36	1.093100
C15	H37	1.089797
C16	H39	1.088406
C16	H41	1.092751
C16	H40	1.093340
C17	C18	1.333552
C17	C23	1.481767
C17	C19	1.482899
C18	C20	1.482743
C18	C24	1.483589
C19	H43	1.092433
C19	H42	1.094416
C19	C21	1.529617
C20	H44	1.094476
C20	H45	1.092379
C20	C22	1.529959
C21	H46	1.090435
C21	H47	1.093480
C21	C22	1.528429
C22	H49	1.093389
C22	H48	1.090453

Solvation input


CPCM Dielectric	-0.04159594Eh
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	-1094.86730486	Eh
Nuclear Repulsion	2113.18363961	Eh
Electronic Energy	-3208.05094447	Eh
One Electron Energy	-5688.85745509	Eh
Two Electron Energy	2480.80651062	Eh
Potential Energy	-2184.90308277	Eh
Kinetic Energy	1090.03577791	Eh
Virial Ratio	2.00443245
Dispersion correction	-0.024302018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.60374	-20.99142	-0.38768
y	-1.63024	1.04483	-0.58541
z	16.33189	-14.70247	1.62942
μ [Debye]			4.50981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86730486	Eh
Final Single Point Energy	-1094.89160688
CPCM Dielectric	-0.04159594	Eh
Nuclear Repulsion	2113.18363961	Eh
Dispersion correction	-0.024302018	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License