Tetramethrin_1R_CONF91_water

Title:	Tetramethrin_1R_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404064
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_CONF91_water
O	0.536387	1.869131	-1.248435
O	0.595921	1.673634	0.977963
O	-1.557085	-0.041551	-2.562434
O	-2.365793	2.244099	1.285981
N	-1.738615	1.402995	-0.776099
C	3.632948	1.110052	0.626997
C	2.936073	-0.206305	0.507908
C	2.472375	0.979289	-0.341378
C	3.495437	1.881408	1.917644
C	4.987388	1.304244	-0.014013
C	3.522594	-1.376921	-0.168214
C	1.136825	1.536507	-0.094235
C	3.274474	-2.662325	0.107475
C	-0.787390	2.383597	-1.196855
C	3.953622	-3.753944	-0.663584
C	2.339272	-3.149760	1.171187
C	-2.891354	-0.587423	-0.615938
C	-3.111367	0.079651	0.517406
C	-3.457015	-1.917288	-0.947513
C	-3.941476	-0.405004	1.646261
C	-4.572399	-2.259145	0.042526
C	-4.192376	-1.904155	1.479030
C	-1.996382	0.227746	-1.471824
C	-2.384932	1.370475	0.456485
H	2.270937	-0.424202	1.336296
H	2.753873	0.938352	-1.387159
H	4.352509	1.660619	2.556535
H	2.599870	1.630848	2.480061
H	3.492977	2.957638	1.735767
H	5.770072	0.866322	0.608389
H	5.203928	2.369141	-0.115209
H	5.061464	0.862617	-1.006507
H	4.218048	-1.163661	-0.974409
H	-1.001178	2.702659	-2.213413
H	-0.859230	3.248341	-0.538333
H	4.644922	-3.364202	-1.410615
H	3.221724	-4.384056	-1.175621
H	4.513760	-4.414217	0.003618
H	1.770430	-2.359989	1.657576
H	2.889606	-3.689109	1.946742
H	1.624747	-3.861829	0.750951
H	-3.829769	-1.926777	-1.974213
H	-2.660093	-2.666636	-0.908669
H	-3.449494	-0.193718	2.598366
H	-4.886497	0.146887	1.664183
H	-5.478549	-1.713699	-0.235231
H	-4.810907	-3.320712	-0.030370
H	-3.288967	-2.452111	1.761106
H	-4.978940	-2.221574	2.164315

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	1.342886
O1	C14	1.421169
O2	C12	1.208714
O3	C23	1.206206
O4	C24	1.204844
N5	C23	1.389852
N5	C14	1.429491
N5	C24	1.392137
C6	C7	1.494193
C6	C9	1.509857
C6	C10	1.510997
C6	C8	1.517161
C7	C8	1.530338
C7	H25	1.084487
C7	C11	1.473598
C8	C12	1.468082
C8	H26	1.083778
C9	H27	1.091559
C9	H29	1.091493
C9	H28	1.086800
C10	H30	1.091675
C10	H31	1.091392
C10	H32	1.088837
C11	C13	1.337846
C11	H33	1.085857
C13	C16	1.497891
C13	C15	1.499135
C14	H35	1.089309
C14	H34	1.086690
C15	H37	1.093114
C15	H36	1.089885
C15	H38	1.093103
C16	H40	1.093275
C16	H39	1.088069
C16	H41	1.092788
C17	C19	1.482719
C17	C23	1.482571
C17	C18	1.333365
C18	C24	1.482446
C18	C20	1.482661
C19	C21	1.530073
C19	H43	1.094585
C19	H42	1.092313
C20	H44	1.092333
C20	C22	1.529173
C20	H45	1.094518
C21	C22	1.527737
C21	H47	1.090470
C21	H46	1.093512
C22	H49	1.090437
C22	H48	1.093604

Solvation input


CPCM Dielectric	-0.04084872Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86923592	Eh
Nuclear Repulsion	2126.30987132	Eh
Electronic Energy	-3221.17910724	Eh
One Electron Energy	-5715.35907444	Eh
Two Electron Energy	2494.17996720	Eh
Potential Energy	-2184.91241831	Eh
Kinetic Energy	1090.04318239	Eh
Virial Ratio	2.00442740
Dispersion correction	-0.022883709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67348	-17.91350	-0.24002
y	-19.56354	18.03057	-1.53297
z	8.03289	-8.19947	-0.16658
μ [Debye]			3.96664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86923592	Eh
Final Single Point Energy	-1094.89211962
CPCM Dielectric	-0.04084872	Eh
Nuclear Repulsion	2126.30987132	Eh
Dispersion correction	-0.022883709	Eh

Report data

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