Tetramethrin_RR_CONF21_water

Title:	Tetramethrin_RR_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443979
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_CONF21_water
O	-0.531864	1.750178	1.443661
O	-0.384518	-0.480664	1.548450
O	1.464881	2.693794	-0.618125
O	2.520231	-0.372666	2.568360
N	1.792648	1.379689	1.247330
C	-2.214647	0.200214	-1.053799
C	-2.869596	-0.722310	-0.060807
C	-2.232051	0.552181	0.424147
C	-0.927138	-0.242018	-1.704826
C	-3.070424	1.053773	-1.954788
C	-4.338094	-0.871163	0.032647
C	-0.976661	0.510962	1.195262
C	-5.023477	-2.011963	-0.091331
C	0.740028	1.906571	2.060335
C	-6.514471	-2.035182	0.061632
C	-4.402835	-3.346149	-0.374613
C	2.919881	0.761093	-0.667191
C	3.219281	-0.143504	0.265699
C	3.436785	0.762306	-2.056132
C	4.114452	-1.308152	0.065180
C	4.611217	-0.211350	-2.165060
C	4.335740	-1.523891	-1.433042
C	1.984734	1.747594	-0.079878
C	2.498190	0.207504	1.512656
H	-2.295240	-1.618940	0.147623
H	-2.893692	1.371894	0.685896
H	-0.308166	0.618147	-1.969865
H	-0.333190	-0.905572	-1.077741
H	-1.147319	-0.781596	-2.627803
H	-3.369918	0.489673	-2.840384
H	-3.976202	1.409025	-1.465243
H	-2.513278	1.928778	-2.294312
H	-4.899382	0.037484	0.231810
H	0.777565	1.429389	3.038889
H	0.855527	2.979177	2.189756
H	-6.997134	-2.392127	-0.851743
H	-6.815272	-2.722897	0.856429
H	-6.920938	-1.051641	0.296218
H	-3.347809	-3.291592	-0.634852
H	-4.500921	-4.011407	0.487045
H	-4.920790	-3.837916	-1.201267
H	2.628513	0.474377	-2.736322
H	3.734703	1.770668	-2.351800
H	5.065699	-1.124726	0.574654
H	3.688959	-2.199921	0.530468
H	4.826519	-0.406703	-3.216051
H	5.504945	0.256226	-1.742834
H	5.164243	-2.216881	-1.582844
H	3.447992	-1.997714	-1.861233

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	1.339852
O1	C14	1.422130
O2	C12	1.207765
O3	C23	1.206338
O4	C24	1.204821
N5	C23	1.390587
N5	C14	1.430591
N5	C24	1.393630
C6	C7	1.505338
C6	C8	1.519378
C6	C10	1.507547
C6	C9	1.509001
C7	C8	1.505314
C7	C11	1.478978
C7	H25	1.085022
C8	C12	1.473880
C8	H26	1.085454
C9	H29	1.091563
C9	H28	1.089180
C9	H27	1.092363
C10	H32	1.091477
C10	H31	1.089170
C10	H30	1.091873
C11	C13	1.336617
C11	H33	1.086439
C13	C16	1.498498
C13	C15	1.499000
C14	H35	1.086542
C14	H34	1.089348
C15	H38	1.089770
C15	H37	1.093222
C15	H36	1.092990
C16	H39	1.088017
C16	H41	1.092460
C16	H40	1.092998
C17	C19	1.482008
C17	C23	1.480750
C17	C18	1.333499
C18	C20	1.482546
C18	C24	1.482593
C19	H43	1.092231
C19	H42	1.094927
C19	C21	1.529432
C20	H44	1.094568
C20	H45	1.092149
C20	C22	1.529765
C21	H47	1.093459
C21	H46	1.090459
C21	C22	1.527908
C22	H49	1.093596
C22	H48	1.090455

Solvation input


CPCM Dielectric	-0.03998935Eh
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	-1094.86865446	Eh
Nuclear Repulsion	2149.09962361	Eh
Electronic Energy	-3243.96827807	Eh
One Electron Energy	-5760.73772824	Eh
Two Electron Energy	2516.76945017	Eh
Potential Energy	-2184.91757990	Eh
Kinetic Energy	1090.04892544	Eh
Virial Ratio	2.00442157
Dispersion correction	-0.025287470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.13514	18.48869	0.35355
y	-15.05830	14.89975	-0.15854
z	-18.46307	16.83106	-1.63201
μ [Debye]			4.26355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86865446	Eh
Final Single Point Energy	-1094.89394193
CPCM Dielectric	-0.03998935	Eh
Nuclear Repulsion	2149.09962361	Eh
Dispersion correction	-0.025287470	Eh

Report data

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