Allethrin_CONF57_water

Title:	Allethrin_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453451
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_CONF57_water
O	0.344024	0.609157	-0.137851
O	-0.840402	0.479715	1.762140
O	4.678173	1.874061	-0.932592
C	-2.512301	-1.468277	-0.109848
C	-3.262600	-0.199682	0.168832
C	-1.834619	-0.125511	-0.329606
C	-2.116872	-2.337272	1.058446
C	-2.812144	-2.263624	-1.356525
C	-4.339627	0.307411	-0.703178
C	-0.762015	0.345329	0.561990
C	-5.506890	0.828840	-0.310852
C	1.529727	1.042563	0.537314
C	-6.491071	1.338754	-1.320812
C	-5.952793	0.967915	1.112799
C	2.322007	1.975093	-0.366314
C	2.448711	-0.127501	0.800212
C	3.676619	0.087606	0.300139
C	3.704145	1.374064	-0.404112
C	1.975033	-1.306323	1.564016
C	4.886379	-0.787786	0.361742
C	5.092192	-1.501891	-0.942440
C	6.107251	-1.282934	-1.768742
H	-3.371488	0.017678	1.225827
H	-1.700540	0.142218	-1.371989
H	-2.883280	-3.096782	1.223796
H	-1.178499	-2.859112	0.857972
H	-2.003859	-1.784645	1.988668
H	-3.691338	-2.892909	-1.204702
H	-2.996346	-1.636546	-2.227496
H	-1.974390	-2.920462	-1.597236
H	-4.144604	0.265509	-1.771035
H	1.265817	1.527817	1.479320
H	-7.441642	0.803663	-1.250291
H	-6.718599	2.393337	-1.144530
H	-6.122891	1.240376	-2.341869
H	-5.257870	0.547695	1.837667
H	-6.104355	2.020901	1.365428
H	-6.918318	0.476272	1.257536
H	2.354520	3.001069	0.000880
H	1.909486	2.003394	-1.377327
H	2.765181	-2.035741	1.728043
H	1.163188	-1.813167	1.036236
H	1.578821	-1.003442	2.534853
H	5.764941	-0.182221	0.596859
H	4.778268	-1.517568	1.166756
H	4.333165	-2.232467	-1.206386
H	6.204518	-1.827514	-2.699000
H	6.883913	-0.562073	-1.541304

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	1.431635
O1	C10	1.335180
O2	C10	1.210192
O3	C18	1.215738
C4	C5	1.499981
C4	C6	1.520055
C4	C8	1.508869
C4	C7	1.508783
C5	H23	1.084592
C5	C6	1.514289
C5	C9	1.475646
C6	H24	1.084536
C6	C10	1.472112
C7	H27	1.087879
C7	H26	1.092269
C7	H25	1.091594
C8	H29	1.088920
C8	H28	1.091802
C8	H30	1.091426
C9	C11	1.337277
C9	H31	1.086328
C11	C14	1.498317
C11	C13	1.499548
C12	C16	1.510860
C12	H32	1.092014
C12	C15	1.521139
C13	H35	1.089859
C13	H34	1.093156
C13	H33	1.093106
C14	H36	1.088548
C14	H37	1.093422
C14	H38	1.093115
C15	H39	1.090190
C15	C18	1.507637
C15	H40	1.092301
C16	C17	1.343169
C16	C19	1.482359
C17	C18	1.466868
C17	C20	1.494532
C19	H41	1.087791
C19	H43	1.091442
C19	H42	1.092948
C20	H44	1.092639
C20	H45	1.091933
C20	C21	1.501065
C21	C22	1.327050
C21	H46	1.086062
C22	H48	1.083777
C22	H47	1.082316

Solvation input


CPCM Dielectric	-0.03747870Eh
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	-965.41904057	Eh
Nuclear Repulsion	1777.74332853	Eh
Electronic Energy	-2743.16236910	Eh
One Electron Energy	-4841.66773104	Eh
Two Electron Energy	2098.50536194	Eh
Potential Energy	-1926.41720249	Eh
Kinetic Energy	960.99816192	Eh
Virial Ratio	2.00460030
Dispersion correction	-0.022369504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74721	19.94350	-1.80371
y	-10.96191	9.60159	-1.36031
z	-0.99880	1.26812	0.26932
μ [Debye]			5.78299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41904057	Eh
Final Single Point Energy	-965.44141007
CPCM Dielectric	-0.0374787	Eh
Nuclear Repulsion	1777.74332853	Eh
Dispersion correction	-0.022369504	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License