Tetramethrin_RR_CONF2_water

Title:	Tetramethrin_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408019
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_CONF2_water
O	-0.669257	1.773511	1.384310
O	-0.555034	1.982494	-0.839874
O	2.489821	2.342967	-0.793684
O	1.076964	-0.518944	2.445503
N	1.590237	1.208718	1.009336
C	-3.601778	1.244874	-0.814322
C	-2.814878	-0.011797	-0.917966
C	-2.484826	0.994563	0.184410
C	-3.458140	2.291513	-1.891630
C	-4.990652	1.193557	-0.223591
C	-3.345841	-1.349097	-0.555032
C	-1.169997	1.642446	0.144293
C	-2.592030	-2.370595	-0.137862
C	0.681890	2.186502	1.524755
C	-3.194603	-3.702800	0.186395
C	-1.108682	-2.278108	0.054752
C	2.947184	0.001739	-0.408996
C	2.529423	-0.843052	0.534564
C	3.868524	-0.343613	-1.517892
C	2.888423	-2.279440	0.614058
C	4.523392	-1.695959	-1.232604
C	3.515542	-2.718749	-0.710608
C	2.345443	1.332761	-0.153317
C	1.649007	-0.101997	1.468547
H	-2.080291	-0.010316	-1.719550
H	-2.815987	0.719973	1.178782
H	-3.558322	3.297286	-1.479867
H	-2.511188	2.234343	-2.422294
H	-4.251538	2.159748	-2.629707
H	-5.720223	0.907406	-0.983467
H	-5.072068	0.485413	0.600983
H	-5.277681	2.175536	0.156198
H	-4.416498	-1.501066	-0.657910
H	0.826372	2.310390	2.594754
H	0.873400	3.139980	1.034179
H	-2.983677	-3.985403	1.220917
H	-4.275374	-3.710185	0.047359
H	-2.767097	-4.489322	-0.440523
H	-0.597329	-3.048293	-0.528484
H	-0.693101	-1.313054	-0.231211
H	-0.847178	-2.460886	1.100202
H	3.307072	-0.374448	-2.456893
H	4.622221	0.437260	-1.642525
H	3.584428	-2.434386	1.444374
H	2.004131	-2.878474	0.845000
H	5.000153	-2.068503	-2.139797
H	5.317700	-1.561745	-0.493134
H	3.998646	-3.687744	-0.581500
H	2.724260	-2.857817	-1.452577

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	1.419819
O1	C12	1.343712
O2	C12	1.209296
O3	C23	1.204754
O4	C24	1.206450
N5	C23	1.391936
N5	C24	1.390073
N5	C14	1.430669
C6	C10	1.510155
C6	C8	1.519113
C6	C9	1.508866
C6	C7	1.486330
C7	C11	1.483918
C7	H25	1.087271
C7	C8	1.528701
C8	H26	1.083440
C8	C12	1.466335
C9	H27	1.091405
C9	H28	1.087010
C9	H29	1.091604
C10	H31	1.089963
C10	H32	1.091287
C10	H30	1.091590
C11	C13	1.336308
C11	H33	1.086271
C13	C16	1.498658
C13	C15	1.497667
C14	H35	1.089248
C14	H34	1.086794
C15	H36	1.092973
C15	H37	1.089702
C15	H38	1.092888
C16	H41	1.093050
C16	H40	1.088950
C16	H39	1.093083
C17	C23	1.482931
C17	C19	1.482493
C17	C18	1.333605
C18	C20	1.482704
C18	C24	1.482100
C19	H42	1.094487
C19	H43	1.092408
C19	C21	1.529405
C20	H44	1.094466
C20	H45	1.092771
C20	C22	1.530036
C21	H47	1.093506
C21	H46	1.090454
C21	C22	1.527855
C22	H48	1.090417
C22	H49	1.093611

Solvation input


CPCM Dielectric	-0.03975850Eh
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	-1094.86844132	Eh
Nuclear Repulsion	2187.08864820	Eh
Electronic Energy	-3281.95708952	Eh
One Electron Energy	-5836.69867464	Eh
Two Electron Energy	2554.74158512	Eh
Potential Energy	-2184.91380879	Eh
Kinetic Energy	1090.04536747	Eh
Virial Ratio	2.00442465
Dispersion correction	-0.026434234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.47477	14.73962	0.26485
y	-17.69076	15.92545	-1.76532
z	-8.52704	8.60263	0.07558
μ [Debye]			4.54136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86844132	Eh
Final Single Point Energy	-1094.89487555
CPCM Dielectric	-0.0397585	Eh
Nuclear Repulsion	2187.0886482	Eh
Dispersion correction	-0.026434234	Eh

Report data

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