Tetramethrin_1R_CONF177_gas

Title:	Tetramethrin_1R_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407121
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_CONF177_gas
O	0.342895	0.602543	0.524257
O	1.871415	1.051477	2.086366
O	-2.537789	2.516684	0.121432
O	-1.910300	-1.855447	1.212951
N	-1.914133	0.430021	0.890559
C	3.698991	1.506717	-0.445036
C	4.002118	0.196013	0.194113
C	2.564070	0.538998	-0.148546
C	3.864638	2.767260	0.368255
C	4.012567	1.699869	-1.909583
C	4.701120	-0.904125	-0.516782
C	1.602556	0.766425	0.947623
C	4.587194	-2.198304	-0.214360
C	-0.675994	0.752555	1.505291
C	5.359119	-3.245659	-0.957879
C	3.697986	-2.710745	0.876640
C	-3.824674	0.531069	-0.387481
C	-3.640847	-0.750260	-0.069886
C	-4.949507	1.054800	-1.201766
C	-4.539213	-1.864600	-0.462749
C	-5.649837	-0.106252	-1.910349
C	-5.864460	-1.297194	-0.975779
C	-2.719013	1.334275	0.200664
C	-2.403078	-0.867210	0.746599
H	4.209512	0.260545	1.259360
H	2.145090	0.043152	-1.016499
H	3.197923	3.553884	0.009996
H	4.888256	3.133509	0.270678
H	3.667242	2.616181	1.426518
H	3.392165	2.492156	-2.331348
H	3.840712	0.799074	-2.498551
H	5.056371	1.991346	-2.044813
H	5.374603	-0.621104	-1.320507
H	-0.712728	1.779351	1.869338
H	-0.503440	0.079657	2.345154
H	4.688856	-3.978248	-1.414515
H	6.014272	-3.802640	-0.283382
H	5.976752	-2.817697	-1.746623
H	3.167903	-1.921033	1.404936
H	4.277193	-3.274333	1.612932
H	2.951705	-3.402098	0.476382
H	-5.648372	1.590829	-0.551325
H	-4.587360	1.794810	-1.918903
H	-4.049874	-2.467023	-1.235071
H	-4.698599	-2.539982	0.380714
H	-6.605042	0.230601	-2.315636
H	-5.044639	-0.422432	-2.765073
H	-6.428115	-2.079095	-1.486669
H	-6.474104	-0.981810	-0.124056

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	C14	1.422345
O1	C12	1.338970
O2	C12	1.204274
O3	C23	1.198837
O4	C24	1.198719
N5	C23	1.393364
N5	C14	1.419476
N5	C24	1.393772
C6	C7	1.489410
C6	C8	1.520668
C6	C10	1.510144
C6	C9	1.509255
C7	C8	1.517576
C7	H25	1.087165
C7	C11	1.484681
C8	H26	1.083859
C8	C12	1.475743
C9	H28	1.091537
C9	H27	1.091621
C9	H29	1.087065
C10	H31	1.089885
C10	H32	1.092141
C10	H30	1.091102
C11	H33	1.086119
C11	C13	1.333918
C13	C16	1.497854
C13	C15	1.498546
C14	H34	1.090041
C14	H35	1.089925
C15	H37	1.092886
C15	H38	1.089376
C15	H36	1.092912
C16	H40	1.093269
C16	H39	1.087993
C16	H41	1.093211
C17	C23	1.487797
C17	C19	1.484117
C17	C18	1.332840
C18	C24	1.487413
C18	C20	1.484303
C19	H43	1.092269
C19	H42	1.094903
C19	C21	1.529900
C20	H44	1.094919
C20	C22	1.530173
C20	H45	1.092234
C21	H46	1.090937
C21	H47	1.093978
C21	C22	1.528995
C22	H49	1.093876
C22	H48	1.090910

Total SCF energy

	Value	Units
Total Energy	-1094.85628566	Eh
Nuclear Repulsion	2054.04588636	Eh
Electronic Energy	-3148.90217202	Eh
One Electron Energy	-5569.91189739	Eh
Two Electron Energy	2421.00972538	Eh
Potential Energy	-2184.95115172	Eh
Kinetic Energy	1090.09486606	Eh
Virial Ratio	2.00436789
Dispersion correction	-0.022237035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.81908	-17.85402	-1.03494
y	-7.51922	6.94574	-0.57349
z	-11.98096	10.80967	-1.17130
μ [Debye]			4.23188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85628566	Eh
Final Single Point Energy	-1094.8785227
Nuclear Repulsion	2054.04588636	Eh
Dispersion correction	-0.022237035	Eh

Report data

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