Phenothrin_RS_CONF234_gas

Title:	Phenothrin_RS_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462049
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF234_gas
O	-1.493405	2.355002	0.264620
O	-0.508075	0.511514	1.052638
O	3.457991	0.682662	-1.844331
C	-2.894970	-0.928084	-0.356232
C	-3.350926	-0.749293	1.059831
C	-2.786259	0.439818	0.293055
C	-3.959673	-1.053548	-1.420111
C	-1.666650	-1.752186	-0.653828
C	-2.661668	-1.367944	2.210334
C	-1.477612	1.058423	0.592679
C	-3.228213	-2.170259	3.115464
C	-2.419900	-2.729650	4.248900
C	-4.665970	-2.594607	3.114466
C	-0.254891	3.067362	0.339974
C	0.604244	2.764963	-0.855350
C	1.662682	1.872157	-0.750881
C	0.306208	3.343222	-2.084815
C	2.399913	1.538053	-1.880263
C	1.061796	3.023082	-3.200669
C	2.102266	2.112907	-3.107964
C	3.472074	-0.384598	-0.993321
C	2.340696	-1.144248	-0.722316
C	4.698132	-0.727549	-0.440920
C	2.446677	-2.242726	0.115940
C	4.791245	-1.836433	0.385089
C	3.667014	-2.596027	0.672509
H	-4.427219	-0.672312	1.171988
H	-3.526758	1.159093	-0.036633
H	-4.275911	-2.092957	-1.526050
H	-3.584967	-0.719350	-2.389384
H	-4.845240	-0.461172	-1.185794
H	-1.955439	-2.797324	-0.776889
H	-0.914266	-1.708078	0.127790
H	-1.203424	-1.425165	-1.586960
H	-1.607672	-1.150391	2.324671
H	-1.386088	-2.387987	4.221908
H	-2.414114	-3.822595	4.227696
H	-2.842887	-2.440173	5.214427
H	-5.170635	-2.258972	4.024180
H	-4.740884	-3.684983	3.104403
H	-5.232901	-2.224368	2.262943
H	0.266061	2.845248	1.272569
H	-0.543029	4.118214	0.353389
H	1.890213	1.423637	0.207121
H	-0.517272	4.041455	-2.169123
H	0.834342	3.475484	-4.156772
H	2.689119	1.847549	-3.977411
H	1.381370	-0.882055	-1.148221
H	5.569668	-0.126483	-0.664610
H	1.561437	-2.826769	0.330888
H	5.749519	-2.100853	0.812399
H	3.740853	-3.455693	1.324548

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	1.337531
O1	C14	1.430752
O2	C10	1.204439
O3	C18	1.361071
O3	C21	1.365086
C4	C6	1.518074
C4	C7	1.510355
C4	C5	1.498365
C4	C8	1.508800
C5	C6	1.523410
C5	C9	1.476978
C5	H27	1.084856
C6	C10	1.478176
C6	H28	1.083693
C7	H30	1.091597
C7	H31	1.090891
C7	H29	1.091605
C8	H34	1.091905
C8	H32	1.091264
C8	H33	1.085796
C9	H35	1.082271
C9	C11	1.335643
C11	C13	1.499072
C11	C12	1.500322
C12	H36	1.089142
C12	H37	1.093166
C12	H38	1.093141
C13	H39	1.093123
C13	H41	1.087924
C13	H40	1.092993
C14	H43	1.089722
C14	C15	1.502783
C14	H42	1.091082
C15	C16	1.388635
C15	C17	1.390968
C16	C18	1.389474
C16	H44	1.081993
C17	C19	1.385111
C17	H45	1.082939
C18	C20	1.387912
C19	C20	1.385493
C19	H46	1.081913
C20	H47	1.082012
C21	C23	1.387797
C21	C22	1.389434
C22	H48	1.081872
C22	C24	1.385842
C23	H49	1.082078
C23	C25	1.385852
C24	H50	1.082108
C24	C26	1.387016
C25	H51	1.082036
C25	C26	1.386899
C26	H52	1.081496

Total SCF energy

	Value	Units
Total Energy	-1117.84490876	Eh
Nuclear Repulsion	2291.15659948	Eh
Electronic Energy	-3409.00150823	Eh
One Electron Energy	-6071.23528900	Eh
Two Electron Energy	2662.23378077	Eh
Potential Energy	-2230.69800938	Eh
Kinetic Energy	1112.85310062	Eh
Virial Ratio	2.00448559
Dispersion correction	-0.025732760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.89579	23.06988	-0.82591
y	-17.25234	17.27199	0.01965
z	10.70879	-10.76526	-0.05647
μ [Debye]			2.10480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84490876	Eh
Final Single Point Energy	-1117.87064152
Nuclear Repulsion	2291.15659948	Eh
Dispersion correction	-0.025732760	Eh

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