Tetramethrin_1R_CONF85_gas

Title:	Tetramethrin_1R_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407100
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_CONF85_gas
O	0.115194	-0.899533	-0.851989
O	1.310274	-2.252796	0.481872
O	-1.727334	-0.412775	1.755990
O	-3.108251	-0.746059	-2.564712
N	-2.161614	-0.876897	-0.461446
C	2.732881	0.520399	1.033497
C	3.620235	-0.422294	0.273020
C	2.220693	-0.158670	-0.224628
C	2.218736	0.094123	2.387081
C	2.976641	2.006618	0.934251
C	4.778084	0.036855	-0.519988
C	1.205754	-1.229216	-0.136183
C	6.039867	-0.379462	-0.392617
C	-1.039848	-1.712409	-0.732641
C	7.121993	0.158532	-1.280318
C	6.502743	-1.391064	0.611602
C	-3.564620	0.627382	0.570579
C	-3.967910	0.529552	-0.695671
C	-4.193939	1.485663	1.604575
C	-5.129772	1.246128	-1.278759
C	-5.138725	2.485133	0.933794
C	-5.989285	1.826318	-0.153469
C	-2.381284	-0.252980	0.763330
C	-3.070103	-0.417318	-1.412175
H	3.730305	-1.393162	0.743440
H	2.113955	0.491552	-1.086616
H	1.232730	0.519658	2.583407
H	2.897089	0.450213	3.164541
H	2.136810	-0.985297	2.488458
H	2.071778	2.559818	1.191252
H	3.283894	2.322078	-0.061846
H	3.761309	2.309798	1.629532
H	4.571327	0.781579	-1.283424
H	-0.917032	-2.445432	0.062818
H	-1.216797	-2.223570	-1.678101
H	7.913084	0.632647	-0.693740
H	6.744757	0.893685	-1.990249
H	7.596857	-0.643839	-1.850734
H	6.958933	-2.250399	0.113956
H	5.708317	-1.762800	1.254189
H	7.272831	-0.962986	1.257945
H	-4.736134	0.855499	2.317019
H	-3.426960	1.998177	2.189559
H	-4.769893	2.039841	-1.941763
H	-5.711528	0.573922	-1.913424
H	-5.781509	2.947193	1.684403
H	-4.549635	3.293311	0.490797
H	-6.697166	2.547778	-0.563714
H	-6.585621	1.025025	0.291664

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	1.417439
O1	C12	1.345507
O2	C12	1.200263
O3	C23	1.199399
O4	C24	1.199111
N5	C23	1.391978
N5	C24	1.393001
N5	C14	1.424776
C6	C9	1.509386
C6	C10	1.509343
C6	C8	1.518667
C6	C7	1.501463
C7	C8	1.508598
C7	C11	1.476582
C7	H25	1.084433
C8	H26	1.084991
C8	C12	1.477834
C9	H27	1.091710
C9	H28	1.091516
C9	H29	1.087261
C10	H31	1.089095
C10	H32	1.091347
C10	H30	1.091264
C11	C13	1.334781
C11	H33	1.086369
C13	C16	1.498682
C13	C15	1.499482
C14	H35	1.089262
C14	H34	1.088651
C15	H37	1.089385
C15	H36	1.093016
C15	H38	1.093009
C16	H40	1.087299
C16	H41	1.092724
C16	H39	1.092803
C17	C19	1.483859
C17	C18	1.332517
C17	C23	1.487439
C18	C24	1.488623
C18	C20	1.484384
C19	H42	1.094833
C19	H43	1.092307
C19	C21	1.530199
C20	C22	1.530249
C20	H44	1.095019
C20	H45	1.092291
C21	H47	1.093812
C21	H46	1.090910
C21	C22	1.529585
C22	H48	1.090826
C22	H49	1.093540

Total SCF energy

	Value	Units
Total Energy	-1094.85535199	Eh
Nuclear Repulsion	2058.18775248	Eh
Electronic Energy	-3153.04310447	Eh
One Electron Energy	-5578.27922937	Eh
Two Electron Energy	2425.23612490	Eh
Potential Energy	-2184.95511427	Eh
Kinetic Energy	1090.09976228	Eh
Virial Ratio	2.00436253
Dispersion correction	-0.022450688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.19984	-23.00888	-0.80904
y	13.15467	-11.83316	1.32151
z	7.10849	-6.93542	0.17307
μ [Debye]			3.96300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85535199	Eh
Final Single Point Energy	-1094.87780268
Nuclear Repulsion	2058.18775248	Eh
Dispersion correction	-0.022450688	Eh

Report data

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