Tetramethrin_1R_CONF138_water

Title:	Tetramethrin_1R_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407017
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_CONF138_water
O	0.276314	1.385905	-0.804150
O	1.282564	1.973885	1.116847
O	-1.693397	0.543130	1.709893
O	-2.838030	1.468369	-2.587199
N	-2.021709	1.323372	-0.433017
C	3.738932	0.689487	-0.456429
C	3.293190	-0.180228	0.677984
C	2.268010	0.321693	-0.308023
C	4.219060	2.085086	-0.150553
C	4.450071	0.054015	-1.625411
C	3.595381	-1.632135	0.733756
C	1.258576	1.308072	0.109577
C	4.584093	-2.175857	1.448536
C	-0.878692	2.170767	-0.537457
C	4.803434	-3.657496	1.472932
C	5.544926	-1.377105	2.273919
C	-3.484028	-0.296551	0.309105
C	-3.823259	-0.016426	-0.950059
C	-4.178393	-1.273486	1.182138
C	-4.949264	-0.636564	-1.688977
C	-5.527263	-1.645905	0.563251
C	-5.421473	-1.885315	-0.942442
C	-2.307619	0.529817	0.671970
C	-2.879671	0.998158	-1.478133
H	3.276480	0.327339	1.638227
H	1.912303	-0.395710	-1.039622
H	4.018113	2.762387	-0.982842
H	5.299507	2.070841	0.005534
H	3.769838	2.507897	0.745761
H	5.511810	-0.071184	-1.403502
H	4.369692	0.684370	-2.512763
H	4.046412	-0.926364	-1.875949
H	2.958648	-2.289347	0.148616
H	-1.020009	2.848778	-1.375420
H	-0.767685	2.756709	0.371710
H	4.726642	-4.046946	2.491380
H	5.806504	-3.911003	1.120751
H	4.082447	-4.190368	0.853541
H	5.379512	-0.302753	2.211915
H	6.572363	-1.572344	1.956530
H	5.489145	-1.667124	3.326259
H	-3.547603	-2.160344	1.298842
H	-4.309415	-0.863029	2.185704
H	-5.762600	0.090638	-1.777899
H	-4.648382	-0.879695	-2.710340
H	-5.920017	-2.535757	1.056364
H	-6.242680	-0.841003	0.752046
H	-6.386851	-2.202247	-1.338273
H	-4.720403	-2.702698	-1.131367

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	1.421679
O1	C12	1.343798
O2	C12	1.207673
O3	C23	1.206122
O4	C24	1.205346
N5	C14	1.426700
N5	C23	1.390133
N5	C24	1.390730
C6	C8	1.523453
C6	C10	1.508662
C6	C7	1.497325
C6	C9	1.507242
C7	C8	1.508353
C7	H25	1.086264
C7	C11	1.484070
C8	H26	1.084634
C8	C12	1.471832
C9	H29	1.088094
C9	H28	1.091756
C9	H27	1.091706
C10	H31	1.091422
C10	H30	1.091883
C10	H32	1.089428
C11	C13	1.335700
C11	H33	1.086161
C13	C15	1.497985
C13	C16	1.497485
C14	H35	1.087306
C14	H34	1.087130
C15	H36	1.093071
C15	H37	1.092907
C15	H38	1.089688
C16	H39	1.088778
C16	H41	1.092997
C16	H40	1.092923
C17	C18	1.333807
C17	C19	1.482812
C17	C23	1.482732
C18	C24	1.482768
C18	C20	1.482720
C19	C21	1.530087
C19	H43	1.092148
C19	H42	1.094547
C20	C22	1.529600
C20	H45	1.092165
C20	H44	1.094644
C21	H47	1.093313
C21	H46	1.090529
C21	C22	1.528274
C22	H49	1.093301
C22	H48	1.090451

Solvation input


CPCM Dielectric	-0.03971503Eh
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	-1094.86912118	Eh
Nuclear Repulsion	2058.20115464	Eh
Electronic Energy	-3153.07027582	Eh
One Electron Energy	-5578.84278699	Eh
Two Electron Energy	2425.77251117	Eh
Potential Energy	-2184.90876385	Eh
Kinetic Energy	1090.03964267	Eh
Virial Ratio	2.00443055
Dispersion correction	-0.022556535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.36655	-23.18392	-0.81737
y	-16.85854	15.26102	-1.59752
z	3.42756	-4.08446	-0.65690
μ [Debye]			4.85722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86912118	Eh
Final Single Point Energy	-1094.89167771
CPCM Dielectric	-0.03971503	Eh
Nuclear Repulsion	2058.20115464	Eh
Dispersion correction	-0.022556535	Eh

Report data

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