Tetramethrin_RS_CONF94_gas

Title:	Tetramethrin_RS_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414709
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_RS_CONF94_gas
O	1.189094	-0.911066	-0.679403
O	2.685819	-1.776410	-2.081675
O	-1.136338	-2.615557	1.068927
O	-1.554054	0.553740	-2.167407
N	-1.070271	-1.219681	-0.769669
C	3.577292	-0.207693	1.109345
C	3.250784	1.014966	0.318858
C	3.461409	-0.311360	-0.401211
C	4.982306	-0.337491	1.652265
C	2.543722	-0.820454	2.023245
C	1.952265	1.725264	0.446587
C	2.431086	-1.071419	-1.139852
C	1.316305	2.370669	-0.531168
C	0.162365	-1.637310	-1.339382
C	0.065241	3.152492	-0.264292
C	1.776615	2.375249	-1.955481
C	-2.725031	-0.812335	0.778546
C	-2.838278	0.123623	-0.163545
C	-3.601782	-0.934059	1.969660
C	-3.867574	1.192311	-0.186512
C	-4.404099	0.356467	2.147312
C	-4.971468	0.861352	0.820064
C	-1.571216	-1.689741	0.443574
C	-1.774100	-0.090802	-1.179102
H	4.092639	1.687019	0.163621
H	4.411808	-0.401223	-0.914696
H	5.720727	0.111715	0.986947
H	5.066264	0.158834	2.620996
H	5.254332	-1.385342	1.790342
H	2.643455	-0.390497	3.022096
H	1.520200	-0.663199	1.697863
H	2.699316	-1.896511	2.115485
H	1.532046	1.768715	1.447467
H	0.289357	-2.709436	-1.188564
H	0.156005	-1.423472	-2.407760
H	0.218735	4.213869	-0.476134
H	-0.749237	2.822236	-0.912137
H	-0.260065	3.063788	0.772212
H	1.025598	1.905357	-2.595275
H	1.902097	3.397115	-2.321865
H	2.718936	1.851204	-2.101493
H	-4.269985	-1.791697	1.840260
H	-3.006653	-1.155416	2.858367
H	-3.395271	2.150596	0.054818
H	-4.273222	1.309124	-1.193842
H	-5.211157	0.194677	2.863263
H	-3.756496	1.125307	2.578883
H	-5.592815	1.742048	0.988580
H	-5.627437	0.096632	0.394242

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	1.334268
O1	C14	1.420273
O2	C12	1.203716
O3	C23	1.198883
O4	C24	1.200251
N5	C23	1.394224
N5	C14	1.420696
N5	C24	1.391897
C6	C7	1.492103
C6	C9	1.511845
C6	C8	1.518537
C6	C10	1.509621
C7	H25	1.088335
C7	C11	1.485594
C7	C8	1.523812
C8	H26	1.083974
C8	C12	1.478122
C9	H29	1.091355
C9	H28	1.091708
C9	H27	1.090734
C10	H30	1.092022
C10	H31	1.085449
C10	H32	1.091154
C11	H33	1.086385
C11	C13	1.333041
C13	C16	1.496855
C13	C15	1.499210
C14	H35	1.089586
C14	H34	1.090104
C15	H36	1.093142
C15	H37	1.091855
C15	H38	1.089969
C16	H40	1.092791
C16	H41	1.088077
C16	H39	1.092777
C17	C23	1.487729
C17	C19	1.484002
C17	C18	1.332808
C18	C24	1.486543
C18	C20	1.483938
C19	H43	1.092235
C19	H42	1.094889
C19	C21	1.529944
C20	H44	1.095272
C20	H45	1.092204
C20	C22	1.530134
C21	H46	1.090919
C21	H47	1.093964
C21	C22	1.529184
C22	H48	1.090915
C22	H49	1.093808

Total SCF energy

	Value	Units
Total Energy	-1094.84946116	Eh
Nuclear Repulsion	2208.65707362	Eh
Electronic Energy	-3303.50653478	Eh
One Electron Energy	-5878.98162978	Eh
Two Electron Energy	2575.47509501	Eh
Potential Energy	-2184.94849444	Eh
Kinetic Energy	1090.09903327	Eh
Virial Ratio	2.00435779
Dispersion correction	-0.027696528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.62474	-3.91481	-1.29007
y	15.72133	-14.74627	0.97506
z	11.68069	-10.50508	1.17562
μ [Debye]			5.08175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84946116	Eh
Final Single Point Energy	-1094.87715769
Nuclear Repulsion	2208.65707362	Eh
Dispersion correction	-0.027696528	Eh

Report data

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