Tetramethrin_RR_CONF90_water

Title:	Tetramethrin_RR_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464392
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF90_water
O	-0.501744	1.629125	1.230480
O	-0.615714	1.430572	-0.994415
O	2.366333	2.146717	-1.330191
O	1.754812	-0.082520	2.585849
N	1.797109	1.304104	0.746435
C	-3.682080	1.123746	-0.442427
C	-3.101706	-0.247013	-0.590027
C	-2.458217	0.738645	0.374711
C	-3.567122	2.073755	-1.608681
C	-4.952308	1.326451	0.348647
C	-3.756759	-1.449358	-0.041974
C	-1.123676	1.285120	0.092249
C	-3.859875	-2.644806	-0.631918
C	0.784250	2.226481	1.150934
C	-4.571290	-3.773493	0.052657
C	-3.307785	-2.990351	-1.980565
C	3.343364	0.108877	-0.473330
C	3.165776	-0.548529	0.672688
C	4.271801	-0.295991	-1.556063
C	3.847001	-1.811348	1.045461
C	5.221326	-1.376966	-1.036812
C	4.490404	-2.424891	-0.198801
C	2.468638	1.307105	-0.472363
C	2.175572	0.192680	1.489492
H	-2.542417	-0.387236	-1.508603
H	-2.655637	0.565370	1.426494
H	-2.729538	1.852244	-2.264742
H	-4.475247	2.010487	-2.210256
H	-3.471078	3.106527	-1.269287
H	-5.002643	0.709038	1.244028
H	-5.036223	2.367463	0.664882
H	-5.825334	1.097263	-0.265245
H	-4.200474	-1.337937	0.942830
H	0.985431	2.584237	2.156703
H	0.791092	3.077345	0.471468
H	-5.403905	-4.136905	-0.555092
H	-3.902935	-4.625694	0.199774
H	-4.966468	-3.482770	1.025602
H	-2.593616	-3.813733	-1.900597
H	-4.104618	-3.340303	-2.641389
H	-2.805185	-2.164369	-2.479240
H	3.692278	-0.664395	-2.407718
H	4.828649	0.568891	-1.922911
H	4.601375	-1.604234	1.809750
H	3.137001	-2.504147	1.501160
H	5.724241	-1.854078	-1.878358
H	6.000602	-0.909864	-0.429229
H	5.180715	-3.214627	0.098754
H	3.714354	-2.896818	-0.807151

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	1.341905
O1	C14	1.420191
O2	C12	1.208313
O3	C23	1.204692
O4	C24	1.206140
N5	C24	1.389472
N5	C14	1.428384
N5	C23	1.391556
C6	C7	1.495861
C6	C9	1.508602
C6	C10	1.510088
C6	C8	1.521137
C7	C8	1.521946
C7	H25	1.084550
C7	C11	1.474819
C8	C12	1.469496
C8	H26	1.084088
C9	H29	1.091344
C9	H27	1.086752
C9	H28	1.091140
C10	H32	1.091588
C10	H31	1.091216
C10	H30	1.088779
C11	H33	1.085881
C11	C13	1.337072
C13	C16	1.497683
C13	C15	1.499563
C14	H35	1.088894
C14	H34	1.086294
C15	H36	1.093012
C15	H38	1.089636
C15	H37	1.092972
C16	H41	1.087902
C16	H40	1.092748
C16	H39	1.092882
C17	C23	1.483542
C17	C19	1.482641
C17	C18	1.333071
C18	C20	1.482477
C18	C24	1.482249
C19	C21	1.529616
C19	H42	1.094022
C19	H43	1.092098
C20	C22	1.529245
C20	H44	1.093670
C20	H45	1.091665
C21	C22	1.527958
C21	H47	1.092983
C21	H46	1.090302
C22	H48	1.090299
C22	H49	1.093187

Solvation input


CPCM Dielectric	-0.04101958Eh
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	-1094.87015981	Eh
Nuclear Repulsion	2095.81556727	Eh
Electronic Energy	-3190.68572708	Eh
One Electron Energy	-5654.40872994	Eh
Two Electron Energy	2463.72300286	Eh
Potential Energy	-2184.92668859	Eh
Kinetic Energy	1090.05652879	Eh
Virial Ratio	2.00441595
Dispersion correction	-0.022457448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.46179	19.78304	0.32125
y	-17.37569	16.10768	-1.26801
z	-8.69690	8.90430	0.20740
μ [Debye]			3.36638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87015981	Eh
Final Single Point Energy	-1094.89261725
CPCM Dielectric	-0.04101958	Eh
Nuclear Repulsion	2095.81556727	Eh
Dispersion correction	-0.022457448	Eh

Report data

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