Phenothrin_RR_CONF133_gas

Title:	Phenothrin_RR_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417665
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF133_gas
O	0.290598	-2.729886	0.378866
O	-0.410616	-0.826989	1.322322
O	3.205564	2.229399	-0.214738
C	-3.259454	-2.098791	0.976330
C	-2.981973	-1.175846	-0.158772
C	-1.967644	-2.252313	0.194759
C	-4.256144	-3.216844	0.782009
C	-3.248880	-1.549516	2.381918
C	-3.710024	-1.238196	-1.450816
C	-0.649984	-1.836157	0.710701
C	-3.203479	-0.862705	-2.626584
C	-4.013014	-0.936569	-3.885560
C	-1.807651	-0.344103	-2.794143
C	1.645858	-2.354033	0.617603
C	2.070582	-1.251751	-0.312027
C	2.470746	-0.026520	0.196590
C	2.018874	-1.443745	-1.689623
C	2.795120	1.012011	-0.666739
C	2.363678	-0.409813	-2.543744
C	2.742804	0.825233	-2.039379
C	2.557815	2.853837	0.811110
C	1.224855	2.623893	1.131329
C	3.296119	3.795599	1.517059
C	0.645134	3.337928	2.169525
C	2.698262	4.508005	2.543140
C	1.371340	4.281271	2.879364
H	-2.666131	-0.181281	0.146665
H	-1.934705	-3.105089	-0.473088
H	-4.220265	-3.641374	-0.221203
H	-5.274123	-2.862183	0.956617
H	-4.063499	-4.025574	1.488753
H	-2.968016	-2.321058	3.101157
H	-4.249908	-1.203321	2.645854
H	-2.564149	-0.714547	2.503558
H	-4.735804	-1.594183	-1.421661
H	-4.117999	0.049805	-4.344107
H	-5.012585	-1.331747	-3.708712
H	-3.525652	-1.573471	-4.628027
H	-1.818392	0.656091	-3.234148
H	-1.240178	-0.976513	-3.481805
H	-1.248966	-0.289301	-1.862594
H	2.218145	-3.263619	0.434126
H	1.794030	-2.065052	1.660105
H	2.495369	0.126752	1.268126
H	1.702238	-2.397088	-2.093830
H	2.325569	-0.557767	-3.614894
H	2.997737	1.643151	-2.700114
H	0.636916	1.889694	0.597255
H	4.331897	3.965185	1.253438
H	-0.389936	3.146899	2.419903
H	3.278856	5.241455	3.087038
H	0.909410	4.833929	3.686063

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	1.426531
O1	C10	1.339239
O2	C10	1.204075
O3	C18	1.361911
O3	C21	1.364502
C4	C8	1.509136
C4	C7	1.510362
C4	C6	1.517628
C4	C5	1.489053
C5	C9	1.484360
C5	H27	1.087294
C5	C6	1.520733
C6	C10	1.474995
C6	H28	1.083666
C7	H30	1.092041
C7	H31	1.091166
C7	H29	1.089930
C8	H32	1.091543
C8	H33	1.091591
C8	H34	1.086658
C9	C11	1.334171
C9	H35	1.086187
C11	C12	1.498607
C11	C13	1.498452
C12	H36	1.092804
C12	H38	1.092897
C12	H37	1.089304
C13	H41	1.087619
C13	H39	1.092752
C13	H40	1.093091
C14	H43	1.091914
C14	H42	1.090194
C14	C15	1.503206
C15	C16	1.385646
C15	C17	1.391871
C16	C18	1.388921
C16	H44	1.082722
C17	H45	1.082822
C17	C19	1.384712
C18	C20	1.386277
C19	H46	1.081991
C19	C20	1.386888
C20	H47	1.081920
C21	C23	1.389378
C21	C22	1.390035
C22	H48	1.081645
C22	C24	1.387002
C23	C25	1.384846
C23	H49	1.082170
C24	H50	1.081920
C24	C26	1.386053
C25	C26	1.387507
C25	H51	1.082064
C26	H52	1.081468

Total SCF energy

	Value	Units
Total Energy	-1117.84651992	Eh
Nuclear Repulsion	2291.84438365	Eh
Electronic Energy	-3409.69090357	Eh
One Electron Energy	-6072.56642337	Eh
Two Electron Energy	2662.87551980	Eh
Potential Energy	-2230.71255912	Eh
Kinetic Energy	1112.86603920	Eh
Virial Ratio	2.00447536
Dispersion correction	-0.026141702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.12225	25.67649	-0.44576
y	-9.57189	8.93647	-0.63542
z	-6.25652	5.87149	-0.38504
μ [Debye]			2.20231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84651992	Eh
Final Single Point Energy	-1117.87266162
Nuclear Repulsion	2291.84438365	Eh
Dispersion correction	-0.026141702	Eh

Report data

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