Tetramethrin_RR_CONF111_gas

Title:	Tetramethrin_RR_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415013
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_CONF111_gas
O	-0.362216	0.594350	0.250165
O	-1.916471	1.583192	1.516498
O	2.286428	1.770942	-1.698776
O	2.142805	-0.194853	2.403187
N	1.891379	1.000792	0.443663
C	-3.143916	-1.338820	1.243068
C	-3.957457	-0.315596	0.523895
C	-2.468964	-0.383462	0.270319
C	-2.926220	-1.188125	2.728939
C	-3.207275	-2.777366	0.788950
C	-4.930159	-0.682820	-0.537489
C	-1.596576	0.704458	0.759350
C	-5.200671	0.044166	-1.622599
C	0.601964	1.547101	0.680866
C	-6.231102	-0.394500	-2.618805
C	-4.520804	1.341811	-1.934864
C	3.812558	0.258831	-0.583501
C	3.771048	-0.315881	0.618214
C	4.901695	0.079332	-1.576014
C	4.792977	-1.247153	1.157209
C	6.111936	-0.562564	-0.894544
C	5.703822	-1.717352	0.021094
C	2.601806	1.108312	-0.750781
C	2.532966	0.121904	1.314802
H	-4.247600	0.533447	1.138703
H	-2.149947	-0.833194	-0.663336
H	-1.973040	-1.625587	3.031931
H	-2.936776	-0.150005	3.052941
H	-3.716177	-1.711092	3.271097
H	-4.033300	-3.299890	1.276237
H	-3.346224	-2.869209	-0.288262
H	-2.286531	-3.301502	1.050196
H	-5.487281	-1.603086	-0.385089
H	0.490214	1.760326	1.743100
H	0.495629	2.472113	0.113769
H	-7.040683	0.335810	-2.693182
H	-5.799072	-0.482188	-3.618723
H	-6.671212	-1.356027	-2.357278
H	-3.980635	1.277959	-2.882932
H	-5.255612	2.142035	-2.051693
H	-3.815735	1.649997	-1.166193
H	4.540973	-0.547054	-2.398418
H	5.165623	1.037421	-2.029121
H	5.372327	-0.738702	1.934769
H	4.311085	-2.092168	1.654024
H	6.818786	-0.911837	-1.648541
H	6.636135	0.196040	-0.305968
H	6.590298	-2.200958	0.433894
H	5.181120	-2.477437	-0.566833

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	1.339790
O1	C14	1.422280
O2	C12	1.203237
O3	C23	1.198848
O4	C24	1.198809
N5	C24	1.393901
N5	C14	1.420320
N5	C23	1.393902
C6	C9	1.509276
C6	C10	1.509852
C6	C8	1.521351
C6	C7	1.491994
C7	H25	1.087679
C7	C8	1.511462
C7	C11	1.485779
C8	H26	1.084317
C8	C12	1.477763
C9	H27	1.091664
C9	H29	1.091541
C9	H28	1.087558
C10	H32	1.091209
C10	H31	1.090013
C10	H30	1.092153
C11	H33	1.086508
C11	C13	1.333847
C13	C16	1.497869
C13	C15	1.498880
C14	H35	1.090208
C14	H34	1.089171
C15	H37	1.092783
C15	H36	1.092843
C15	H38	1.089324
C16	H40	1.092680
C16	H39	1.093020
C16	H41	1.087638
C17	C23	1.488463
C17	C19	1.484426
C17	C18	1.332717
C18	C24	1.486519
C18	C20	1.483955
C19	H42	1.094910
C19	C21	1.530070
C19	H43	1.092199
C20	H45	1.092289
C20	H44	1.094883
C20	C22	1.530191
C21	C22	1.529211
C21	H46	1.090935
C21	H47	1.093932
C22	H48	1.090925
C22	H49	1.093894

Total SCF energy

	Value	Units
Total Energy	-1094.85564349	Eh
Nuclear Repulsion	2056.92851018	Eh
Electronic Energy	-3151.78415367	Eh
One Electron Energy	-5575.68182930	Eh
Two Electron Energy	2423.89767563	Eh
Potential Energy	-2184.94625390	Eh
Kinetic Energy	1090.09061041	Eh
Virial Ratio	2.00437123
Dispersion correction	-0.022494261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.27428	17.39648	1.12219
y	-13.14376	12.13413	-1.00963
z	-6.63072	5.98897	-0.64175
μ [Debye]			4.16925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85564349	Eh
Final Single Point Energy	-1094.87813775
Nuclear Repulsion	2056.92851018	Eh
Dispersion correction	-0.022494261	Eh

Report data

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