Tetramethrin_RR_CONF230_gas

Title:	Tetramethrin_RR_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404031
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_RR_CONF230_gas
O	-0.498965	1.197054	0.809664
O	-1.747853	2.782909	1.758109
O	1.806074	1.757478	-1.499664
O	2.264199	-0.011328	2.667378
N	1.787588	1.150679	0.727841
C	-3.118396	0.847712	-0.868950
C	-2.767176	-0.342444	-0.022091
C	-2.842991	1.018197	0.615496
C	-2.130424	1.341525	-1.898157
C	-4.554293	1.030965	-1.294763
C	-3.769717	-1.378241	0.340584
C	-1.670091	1.764162	1.125010
C	-4.070990	-2.438668	-0.410252
C	0.674239	1.915866	1.166932
C	-5.070918	-3.460115	0.039569
C	-3.439030	-2.704298	-1.742779
C	3.287141	0.052282	-0.629704
C	3.419035	-0.467497	0.590534
C	4.072454	-0.355976	-1.821608
C	4.388240	-1.526776	0.966866
C	4.793038	-1.674283	-1.531409
C	5.431414	-1.681622	-0.141840
C	2.224134	1.091767	-0.593421
C	2.449444	0.197745	1.501966
H	-1.758839	-0.717105	-0.170856
H	-3.726270	1.228399	1.209754
H	-2.321296	0.852430	-2.855647
H	-2.238153	2.416309	-2.056370
H	-1.092999	1.148546	-1.636131
H	-4.762292	0.449075	-2.195106
H	-5.261476	0.709492	-0.531459
H	-4.755880	2.079335	-1.520892
H	-4.274559	-1.261413	1.295325
H	0.737244	2.049012	2.246694
H	0.685168	2.892650	0.682836
H	-4.613826	-4.449905	0.116776
H	-5.499761	-3.214020	1.010123
H	-5.890376	-3.551397	-0.677755
H	-2.763394	-1.910870	-2.056797
H	-2.874571	-3.640369	-1.725723
H	-4.202001	-2.818162	-2.516786
H	3.420712	-0.444997	-2.693527
H	4.790402	0.432620	-2.069316
H	4.859598	-1.288382	1.922802
H	3.851071	-2.466833	1.129600
H	4.077404	-2.498356	-1.604147
H	5.551994	-1.856011	-2.293696
H	6.153055	-0.862520	-0.072756
H	5.994945	-2.603757	0.007334

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	1.338877
O1	C14	1.421527
O2	C12	1.201960
O3	C23	1.199676
O4	C24	1.198421
N5	C24	1.394778
N5	C14	1.420513
N5	C23	1.392759
C6	C7	1.502331
C6	C10	1.508873
C6	C8	1.519373
C6	C9	1.509704
C7	C8	1.504530
C7	H25	1.085931
C7	C11	1.486438
C8	C12	1.480460
C8	H26	1.085131
C9	H27	1.091986
C9	H28	1.091695
C9	H29	1.087267
C10	H31	1.089076
C10	H32	1.091261
C10	H30	1.092006
C11	H33	1.086299
C11	C13	1.333801
C13	C16	1.498520
C13	C15	1.498516
C14	H35	1.090218
C14	H34	1.089763
C15	H36	1.092968
C15	H37	1.089240
C15	H38	1.092885
C16	H39	1.088402
C16	H40	1.093222
C16	H41	1.092784
C17	C23	1.487222
C17	C19	1.484596
C17	C18	1.332872
C18	C20	1.484270
C18	C24	1.487737
C19	C21	1.530160
C19	H42	1.092216
C19	H43	1.094848
C20	H44	1.092165
C20	H45	1.094870
C20	C22	1.530169
C21	C22	1.529209
C21	H47	1.090927
C21	H46	1.093855
C22	H48	1.093831
C22	H49	1.090941

Total SCF energy

	Value	Units
Total Energy	-1094.85311448	Eh
Nuclear Repulsion	2095.17416613	Eh
Electronic Energy	-3190.02728060	Eh
One Electron Energy	-5651.89530877	Eh
Two Electron Energy	2461.86802816	Eh
Potential Energy	-2184.94428677	Eh
Kinetic Energy	1090.09117229	Eh
Virial Ratio	2.00436839
Dispersion correction	-0.023826710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.30520	16.27746	0.97225
y	-18.53275	17.02356	-1.50919
z	-15.75892	14.62982	-1.12910
μ [Debye]			5.39065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85311448	Eh
Final Single Point Energy	-1094.87694119
Nuclear Repulsion	2095.17416613	Eh
Dispersion correction	-0.023826710	Eh

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