Tetramethrin_1R_CONF104_gas

Title:	Tetramethrin_1R_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463979
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF104_gas
O	0.391206	0.931962	0.307092
O	1.863901	1.825718	-1.128917
O	-2.731268	1.752810	1.955429
O	-1.580934	0.117049	-2.129484
N	-1.857978	1.196959	-0.110175
C	2.781591	-1.225381	-1.039867
C	3.812184	-0.302275	-0.476147
C	2.390797	-0.205169	0.018280
C	2.327887	-1.036448	-2.467605
C	2.763242	-2.665540	-0.588602
C	4.894452	-0.784726	0.420552
C	1.563352	0.962264	-0.349588
C	5.364345	-0.131204	1.483968
C	-0.606041	1.872381	-0.057393
C	6.484297	-0.687024	2.310956
C	4.835503	1.195407	1.936678
C	-3.848626	0.200757	0.471393
C	-3.515370	-0.275602	-0.727597
C	-5.074899	-0.163782	1.223877
C	-4.324748	-1.234416	-1.520573
C	-5.718462	-1.397956	0.587496
C	-5.737586	-1.309799	-0.939109
C	-2.789998	1.144677	0.923700
C	-2.215329	0.321769	-1.132635
H	4.094908	0.509270	-1.142619
H	2.178567	-0.619436	0.997715
H	2.430195	-0.008763	-2.808527
H	1.281780	-1.323898	-2.588452
H	2.924919	-1.664972	-3.130906
H	1.761522	-3.086031	-0.690536
H	3.067768	-2.780621	0.451525
H	3.436951	-3.269277	-1.200168
H	5.354970	-1.732414	0.155389
H	-0.381963	2.319051	-1.024639
H	-0.667457	2.653229	0.700064
H	6.818110	-1.659444	1.950757
H	6.183180	-0.799952	3.355472
H	7.345500	-0.014376	2.307327
H	4.402620	1.120652	2.937706
H	4.077903	1.602902	1.271538
H	5.644565	1.926574	2.004341
H	-4.835732	-0.341044	2.274851
H	-5.768857	0.683023	1.217562
H	-4.344184	-0.937329	-2.571169
H	-3.843904	-2.217554	-1.500462
H	-5.161145	-2.289606	0.889585
H	-6.732714	-1.523982	0.969277
H	-6.298912	-0.421618	-1.243412
H	-6.264757	-2.167974	-1.358648

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	1.343902
O1	C14	1.418358
O2	C12	1.201348
O3	C23	1.199058
O4	C24	1.199198
N5	C24	1.392509
N5	C14	1.423491
N5	C23	1.392944
C6	C10	1.509316
C6	C9	1.509960
C6	C7	1.493997
C6	C8	1.520930
C7	H25	1.087531
C7	C8	1.508055
C7	C11	1.485978
C8	C12	1.477461
C8	H26	1.084413
C9	H29	1.091539
C9	H27	1.087580
C9	H28	1.091591
C10	H30	1.091167
C10	H32	1.091968
C10	H31	1.089883
C11	H33	1.086509
C11	C13	1.333696
C13	C16	1.498171
C13	C15	1.499046
C14	H34	1.088710
C14	H35	1.089604
C15	H37	1.092903
C15	H36	1.089392
C15	H38	1.092767
C16	H40	1.087392
C16	H39	1.093176
C16	H41	1.092595
C17	C19	1.484206
C17	C23	1.488711
C17	C18	1.332499
C18	C20	1.484327
C18	C24	1.486948
C19	H43	1.094850
C19	H42	1.092323
C19	C21	1.530470
C20	C22	1.529671
C20	H45	1.094612
C20	H44	1.091966
C21	C22	1.529268
C21	H46	1.094029
C21	H47	1.091030
C22	H49	1.091048
C22	H48	1.093871

Total SCF energy

	Value	Units
Total Energy	-1094.85447272	Eh
Nuclear Repulsion	2076.72812374	Eh
Electronic Energy	-3171.58259646	Eh
One Electron Energy	-5615.36403725	Eh
Two Electron Energy	2443.78144079	Eh
Potential Energy	-2184.95514402	Eh
Kinetic Energy	1090.10067130	Eh
Virial Ratio	2.00436088
Dispersion correction	-0.023190352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.73143	-16.86168	-1.13025
y	-15.39554	14.26896	-1.12658
z	3.08563	-2.75042	0.33521
μ [Debye]			4.14477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85447272	Eh
Final Single Point Energy	-1094.87766308
Nuclear Repulsion	2076.72812374	Eh
Dispersion correction	-0.023190352	Eh

Report data

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