Tetramethrin_1R_CONF229_water

Title:	Tetramethrin_1R_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406983
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_CONF229_water
O	0.546591	1.550077	-0.143392
O	1.645337	3.169342	-1.219623
O	-2.002366	0.841603	-2.269700
O	-1.801723	1.144015	2.255472
N	-1.735707	1.364905	-0.038929
C	3.567568	0.948629	0.661936
C	2.806308	-0.172278	0.010993
C	2.817538	1.194056	-0.634677
C	3.035590	1.512436	1.956120
C	5.073514	0.978348	0.577301
C	3.469987	-1.302399	-0.669696
C	1.634239	2.075919	-0.699517
C	3.213140	-2.600532	-0.476011
C	-0.669928	2.296099	-0.160569
C	3.946107	-3.653210	-1.251746
C	2.205151	-3.138625	0.493854
C	-3.159267	-0.379801	-0.529674
C	-3.100160	-0.292164	0.800334
C	-3.995782	-1.341406	-1.286996
C	-3.849755	-1.155562	1.744612
C	-5.028387	-1.965558	-0.347219
C	-4.411899	-2.363628	0.993052
C	-2.257776	0.642457	-1.108752
C	-2.158706	0.795642	1.158375
H	1.884405	-0.422697	0.522608
H	3.459113	1.320956	-1.500794
H	3.288602	2.570053	2.054386
H	3.486941	0.988107	2.800550
H	1.955500	1.414157	2.056088
H	5.450880	0.638787	-0.386314
H	5.510116	0.342083	1.349770
H	5.444948	1.992128	0.737317
H	4.229760	-1.040837	-1.400839
H	-0.783056	2.851677	-1.089391
H	-0.689448	2.993534	0.675566
H	4.649772	-3.225645	-1.965659
H	3.249011	-4.289337	-1.803592
H	4.501758	-4.315576	-0.582805
H	2.667400	-3.884316	1.145146
H	1.397060	-3.652501	-0.033674
H	1.754822	-2.380997	1.132038
H	-4.482792	-0.841785	-2.127365
H	-3.352435	-2.111667	-1.723887
H	-3.205531	-1.471616	2.568022
H	-4.657392	-0.572784	2.198655
H	-5.835753	-1.248278	-0.175703
H	-5.478885	-2.835423	-0.826067
H	-3.608338	-3.084788	0.820819
H	-5.155403	-2.864603	1.613717

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	1.329948
O1	C14	1.427152
O2	C12	1.210870
O3	C23	1.205277
O4	C24	1.205165
N5	C24	1.391591
N5	C14	1.420494
N5	C23	1.392483
C6	C9	1.508573
C6	C10	1.508615
C6	C8	1.517888
C6	C7	1.503222
C7	H25	1.083681
C7	C11	1.476814
C7	C8	1.511253
C8	C12	1.477188
C8	H26	1.085302
C9	H27	1.091891
C9	H29	1.089150
C9	H28	1.091650
C10	H31	1.091862
C10	H30	1.089156
C10	H32	1.091475
C11	C13	1.337398
C11	H33	1.086388
C13	C16	1.498741
C13	C15	1.499045
C14	H34	1.088198
C14	H35	1.088999
C15	H37	1.093222
C15	H36	1.089783
C15	H38	1.093142
C16	H39	1.092662
C16	H41	1.088152
C16	H40	1.093328
C17	C23	1.480888
C17	C18	1.334202
C17	C19	1.482558
C18	C24	1.482515
C18	C20	1.482906
C19	H42	1.092255
C19	H43	1.094564
C19	C21	1.529385
C20	H45	1.094561
C20	H44	1.092208
C20	C22	1.529795
C21	H46	1.093503
C21	H47	1.090371
C21	C22	1.528019
C22	H49	1.090412
C22	H48	1.093365

Solvation input


CPCM Dielectric	-0.03890103Eh
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	-1094.86834051	Eh
Nuclear Repulsion	2106.60340708	Eh
Electronic Energy	-3201.47174759	Eh
One Electron Energy	-5674.83681982	Eh
Two Electron Energy	2473.36507223	Eh
Potential Energy	-2184.91139126	Eh
Kinetic Energy	1090.04305076	Eh
Virial Ratio	2.00442670
Dispersion correction	-0.022844848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.43792	-15.65022	-1.21230
y	-22.15736	19.74899	-2.40837
z	5.78256	-4.83439	0.94817
μ [Debye]			7.26480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86834051	Eh
Final Single Point Energy	-1094.89118535
CPCM Dielectric	-0.03890103	Eh
Nuclear Repulsion	2106.60340708	Eh
Dispersion correction	-0.022844848	Eh

Report data

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