Allethrin_RR_CONF185_water

Title:	Allethrin_RR_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453578
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF185_water
O	-0.034168	0.496561	-0.965731
O	0.426827	2.636273	-1.442789
O	-3.916693	-1.879830	-1.720964
C	3.033828	0.189116	-1.419940
C	2.627969	-0.009450	0.011518
C	2.184630	1.239286	-0.722915
C	4.448933	0.599583	-1.746866
C	2.430107	-0.712573	-2.469585
C	3.574376	0.141735	1.135612
C	0.786522	1.536295	-1.083901
C	3.771296	-0.725576	2.133954
C	-1.421491	0.627574	-1.298850
C	4.748459	-0.421652	3.229638
C	3.069844	-2.041995	2.274513
C	-1.901081	-0.580666	-2.085300
C	-2.242835	0.634485	-0.035352
C	-3.200440	-0.314588	-0.059572
C	-3.124083	-1.043795	-1.334924
C	-1.975027	1.647191	1.012632
C	-4.232901	-0.628148	0.919335
C	-4.085762	-0.572737	2.244907
C	-5.160700	-0.898162	3.222080
H	1.855395	-0.757567	0.148226
H	2.725938	2.146340	-0.475294
H	4.858986	1.315338	-1.035677
H	5.105485	-0.272589	-1.758419
H	4.492801	1.058042	-2.736469
H	2.304541	-0.182831	-3.415985
H	3.098866	-1.555256	-2.653682
H	1.465246	-1.125176	-2.182301
H	4.153472	1.060824	1.147726
H	-1.585829	1.554253	-1.851918
H	5.538619	-1.175732	3.271380
H	5.218827	0.553347	3.103772
H	4.257583	-0.436013	4.206280
H	2.462197	-2.060614	3.182762
H	2.422791	-2.288815	1.435290
H	3.798273	-2.849912	2.376851
H	-1.158381	-1.382434	-2.082369
H	-2.134912	-0.353916	-3.125347
H	-1.139105	1.340953	1.646542
H	-2.836882	1.796813	1.661426
H	-1.702092	2.604069	0.566233
H	-5.185023	-0.960144	0.513979
H	-3.124669	-0.295095	2.666777
H	-4.857140	-1.717077	3.877740
H	-5.365417	-0.044945	3.872567
H	-6.090249	-1.180748	2.728800

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	C10	1.329866
O1	C12	1.432759
O2	C10	1.211665
O3	C18	1.214995
C4	C6	1.519815
C4	C7	1.509267
C4	C5	1.501074
C4	C8	1.509727
C5	C6	1.515019
C5	C9	1.477204
C5	H23	1.084084
C6	H24	1.084932
C6	C10	1.474188
C7	H26	1.091732
C7	H25	1.089146
C7	H27	1.091523
C8	H30	1.087994
C8	H29	1.091442
C8	H28	1.091818
C9	H31	1.086381
C9	C11	1.337046
C11	C14	1.498249
C11	C13	1.499247
C12	C16	1.507011
C12	H32	1.091616
C12	C15	1.519327
C13	H35	1.093158
C13	H33	1.093038
C13	H34	1.089822
C14	H36	1.092931
C14	H38	1.092617
C14	H37	1.088068
C15	H40	1.089858
C15	H39	1.092906
C15	C18	1.507742
C16	C19	1.481744
C16	C17	1.348456
C17	C18	1.471087
C17	C20	1.456899
C19	H43	1.090587
C19	H41	1.092881
C19	H42	1.089089
C20	H44	1.086771
C20	C21	1.334864
C21	H45	1.085707
C21	C22	1.488711
C22	H46	1.092090
C22	H48	1.089606
C22	H47	1.092255

Solvation input


CPCM Dielectric	-0.03621134Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42295158	Eh
Nuclear Repulsion	1799.98794805	Eh
Electronic Energy	-2765.41089963	Eh
One Electron Energy	-4885.83353748	Eh
Two Electron Energy	2120.42263785	Eh
Potential Energy	-1926.42957854	Eh
Kinetic Energy	961.00662697	Eh
Virial Ratio	2.00459552
Dispersion correction	-0.022082301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.18759	-15.63618	1.55141
y	-4.76915	4.84896	0.07981
z	14.39323	-12.87028	1.52295
μ [Debye]			5.52958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42295158	Eh
Final Single Point Energy	-965.44503388
CPCM Dielectric	-0.03621134	Eh
Nuclear Repulsion	1799.98794805	Eh
Dispersion correction	-0.022082301	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License