Tetramethrin_1R_CONF226_gas

Title:	Tetramethrin_1R_CONF226_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407113
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_CONF226_gas
O	0.607327	0.960212	-0.699383
O	1.906539	2.247952	-1.975081
O	-1.980510	2.171351	1.063966
O	-1.904974	-0.926267	-2.269009
N	-1.677548	0.843426	-0.800520
C	3.114992	1.124698	1.183459
C	2.827827	-0.244798	0.661877
C	2.934146	0.910990	-0.309761
C	2.057684	1.839178	1.990329
C	4.519078	1.464484	1.623489
C	3.850397	-1.323027	0.648579
C	1.793959	1.452594	-1.080709
C	3.912654	-2.303388	-0.253699
C	-0.538697	1.481880	-1.358928
C	4.964273	-3.368043	-0.177655
C	2.953496	-2.429713	-1.397628
C	-3.331994	0.202480	0.666093
C	-3.307804	-0.704910	-0.309799
C	-4.271937	0.194251	1.815044
C	-4.205209	-1.883167	-0.402814
C	-5.414463	-0.783994	1.533593
C	-4.906098	-2.098291	0.940167
C	-2.275694	1.216065	0.401626
C	-2.236057	-0.342291	-1.275733
H	1.811989	-0.585453	0.841281
H	3.853228	0.970320	-0.881837
H	2.180790	1.601701	3.048820
H	1.041995	1.566857	1.712541
H	2.151636	2.921528	1.884693
H	4.679830	1.167125	2.662037
H	4.689702	2.540155	1.558394
H	5.278790	0.972878	1.016088
H	4.579274	-1.317919	1.453971
H	-0.499909	1.272503	-2.427688
H	-0.611133	2.558903	-1.206551
H	4.514531	-4.359091	-0.078365
H	5.638340	-3.219292	0.665065
H	5.565912	-3.390315	-1.089865
H	3.482739	-2.396043	-2.353232
H	2.195086	-1.649946	-1.408471
H	2.439201	-3.393363	-1.364054
H	-3.730623	-0.091563	2.722863
H	-4.651519	1.200935	2.003283
H	-4.936870	-1.717462	-1.200273
H	-3.639725	-2.768906	-0.700599
H	-5.970229	-0.976300	2.452366
H	-6.118993	-0.322267	0.835849
H	-5.732658	-2.799522	0.817373
H	-4.206296	-2.563871	1.640366

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	1.340129
O1	C14	1.421446
O2	C12	1.202152
O3	C23	1.199333
O4	C24	1.198850
N5	C23	1.393482
N5	C14	1.420009
N5	C24	1.394161
C6	C7	1.493329
C6	C8	1.519237
C6	C10	1.510145
C6	C9	1.509775
C7	C8	1.513681
C7	H25	1.086351
C7	C11	1.486070
C8	C12	1.479095
C8	H26	1.084206
C9	H27	1.091766
C9	H29	1.091544
C9	H28	1.087635
C10	H31	1.091063
C10	H30	1.092175
C10	H32	1.089851
C11	H33	1.086252
C11	C13	1.333825
C13	C15	1.498391
C13	C16	1.498171
C14	H34	1.089767
C14	H35	1.090158
C15	H36	1.092841
C15	H37	1.089344
C15	H38	1.092974
C16	H39	1.092891
C16	H40	1.087814
C16	H41	1.092816
C17	C23	1.487638
C17	C19	1.484469
C17	C18	1.332782
C18	C24	1.487670
C18	C20	1.484007
C19	H42	1.094918
C19	H43	1.092213
C19	C21	1.530210
C20	H44	1.094864
C20	H45	1.092237
C20	C22	1.530072
C21	C22	1.529041
C21	H47	1.093801
C21	H46	1.090872
C22	H48	1.090873
C22	H49	1.093968

Total SCF energy

	Value	Units
Total Energy	-1094.85316131	Eh
Nuclear Repulsion	2105.79309116	Eh
Electronic Energy	-3200.64625247	Eh
One Electron Energy	-5673.18339105	Eh
Two Electron Energy	2472.53713857	Eh
Potential Energy	-2184.94496054	Eh
Kinetic Energy	1090.09179922	Eh
Virial Ratio	2.00436785
Dispersion correction	-0.023712712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.25245	-14.34549	-1.09304
y	-13.86260	12.68321	-1.17939
z	11.88738	-10.76952	1.11786
μ [Debye]			4.97785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85316131	Eh
Final Single Point Energy	-1094.87687403
Nuclear Repulsion	2105.79309116	Eh
Dispersion correction	-0.023712712	Eh

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