Tetramethrin_RR_CONF108_water

Title:	Tetramethrin_RR_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414876
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_CONF108_water
O	-0.156767	-1.200134	0.247902
O	-1.297059	-1.356798	-1.679341
O	1.502596	0.621307	-1.664848
O	3.204332	-2.021214	1.611696
N	2.117213	-0.997779	-0.149045
C	-2.765336	1.158343	-0.517302
C	-3.623652	-0.053675	-0.353840
C	-2.184309	-0.085404	0.140984
C	-2.336026	1.560083	-1.907475
C	-2.950423	2.345773	0.396843
C	-4.729400	-0.132657	0.620177
C	-1.204033	-0.933802	-0.551243
C	-5.760624	-0.983470	0.580116
C	0.983460	-1.852043	-0.294972
C	-6.828364	-0.939519	1.631269
C	-5.966486	-2.036613	-0.465067
C	3.472944	0.860547	-0.272422
C	3.977430	0.074773	0.680126
C	4.039760	2.164874	-0.691863
C	5.210594	0.354423	1.453684
C	5.069720	2.625707	0.340538
C	5.988048	1.485094	0.777129
C	2.257057	0.211127	-0.817093
C	3.103227	-1.114639	0.823761
H	-3.771738	-0.610362	-1.272576
H	-2.038963	-0.004710	1.212033
H	-3.007006	2.335190	-2.282098
H	-1.326369	1.975762	-1.901777
H	-2.361348	0.740653	-2.621703
H	-3.787406	2.960567	0.060500
H	-3.137395	2.064069	1.432075
H	-2.056177	2.971231	0.385937
H	-4.693514	0.569995	1.446982
H	0.838325	-2.105942	-1.342123
H	1.159981	-2.766184	0.267095
H	-7.811758	-0.777065	1.182248
H	-6.889286	-1.889981	2.167810
H	-6.657280	-0.149517	2.362126
H	-6.055299	-3.020641	0.002031
H	-6.903261	-1.867876	-1.002348
H	-5.166892	-2.092681	-1.200463
H	4.500108	2.058326	-1.679106
H	3.243762	2.903923	-0.807750
H	4.940721	0.626515	2.478899
H	5.821401	-0.547808	1.532133
H	5.659053	3.444472	-0.073257
H	4.547922	3.023793	1.215132
H	6.753492	1.858814	1.457893
H	6.511388	1.087291	-0.096710

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	1.421202
O1	C12	1.343998
O2	C12	1.208381
O3	C23	1.206709
O4	C24	1.205380
N5	C14	1.427045
N5	C23	1.388272
N5	C24	1.390047
C6	C7	1.494126
C6	C9	1.509398
C6	C10	1.509937
C6	C8	1.522445
C7	C8	1.522355
C7	H25	1.084392
C7	C11	1.475678
C8	H26	1.083874
C8	C12	1.469659
C9	H29	1.087303
C9	H28	1.091892
C9	H27	1.091489
C10	H30	1.091622
C10	H32	1.091326
C10	H31	1.089046
C11	C13	1.337502
C11	H33	1.085640
C13	C15	1.498974
C13	C16	1.497964
C14	H35	1.087535
C14	H34	1.087223
C15	H38	1.089736
C15	H36	1.093195
C15	H37	1.093145
C16	H41	1.087797
C16	H40	1.093019
C16	H39	1.092877
C17	C19	1.482727
C17	C23	1.482159
C17	C18	1.333902
C18	C20	1.482326
C18	C24	1.483092
C19	H42	1.094496
C19	H43	1.092353
C19	C21	1.529391
C20	H45	1.092365
C20	C22	1.529895
C20	H44	1.094500
C21	H46	1.090374
C21	C22	1.528050
C21	H47	1.093463
C22	H48	1.090418
C22	H49	1.093493

Solvation input


CPCM Dielectric	-0.03794054Eh
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	-1094.86929294	Eh
Nuclear Repulsion	2067.55351320	Eh
Electronic Energy	-3162.42280614	Eh
One Electron Energy	-5597.59909320	Eh
Two Electron Energy	2435.17628706	Eh
Potential Energy	-2184.91411292	Eh
Kinetic Energy	1090.04481998	Eh
Virial Ratio	2.00442594
Dispersion correction	-0.022471757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.91413	21.97810	1.06397
y	12.48906	-11.04395	1.44511
z	3.00306	-1.98466	1.01840
μ [Debye]			5.24468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86929294	Eh
Final Single Point Energy	-1094.89176469
CPCM Dielectric	-0.03794054	Eh
Nuclear Repulsion	2067.5535132	Eh
Dispersion correction	-0.022471757	Eh

Report data

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