Phenothrin_RS_CONF21_gas

Title:	Phenothrin_RS_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417140
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_RS_CONF21_gas
O	-2.146686	1.265944	-0.576627
O	-1.927715	1.731501	1.593067
O	2.850384	0.497907	-0.916751
C	-3.807907	-1.159552	0.231318
C	-2.393752	-1.642046	0.173410
C	-2.745091	-0.399931	1.000043
C	-4.759058	-1.954743	1.097277
C	-4.495064	-0.586632	-0.984420
C	-1.567865	-1.604406	-1.049383
C	-2.239930	0.961527	0.725520
C	-0.424569	-2.270867	-1.237349
C	0.309601	-2.173654	-2.541411
C	0.242108	-3.142139	-0.218232
C	-1.602779	2.536188	-0.899434
C	-0.115617	2.610169	-0.688763
C	0.685585	1.492365	-0.881853
C	0.472189	3.820579	-0.342891
C	2.056805	1.596475	-0.715753
C	1.847034	3.917056	-0.200151
C	2.650398	2.801566	-0.377899
C	2.962381	-0.427995	0.073713
C	2.323968	-0.328861	1.304425
C	3.778375	-1.520625	-0.205972
C	2.512418	-1.330844	2.247234
C	3.955735	-2.508314	0.747175
C	3.323551	-2.421706	1.980783
H	-2.191334	-2.495345	0.811137
H	-2.759020	-0.569410	2.070406
H	-5.576397	-1.328206	1.459101
H	-4.260267	-2.381952	1.968114
H	-5.195523	-2.778957	0.530214
H	-3.841709	-0.028621	-1.646337
H	-5.303446	0.081428	-0.682574
H	-4.938870	-1.398196	-1.563800
H	-1.936108	-1.007662	-1.874969
H	1.309602	-1.757125	-2.393814
H	-0.212850	-1.546847	-3.263358
H	0.446947	-3.160331	-2.990839
H	1.267691	-2.812361	-0.045825
H	0.303656	-4.173006	-0.576979
H	-0.257573	-3.152649	0.747267
H	-2.104210	3.328797	-0.339244
H	-1.837908	2.674295	-1.956199
H	0.253217	0.532353	-1.140119
H	-0.148180	4.691953	-0.173274
H	2.295936	4.863246	0.071092
H	3.723675	2.859566	-0.254229
H	1.682323	0.510197	1.537630
H	4.269832	-1.583365	-1.168190
H	2.011012	-1.248826	3.202603
H	4.592705	-3.353440	0.521241
H	3.461864	-3.195902	2.722939

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	1.418999
O1	C10	1.340504
O2	C10	1.201239
O3	C18	1.370044
O3	C21	1.360462
C4	C8	1.509451
C4	C7	1.512251
C4	C5	1.495322
C4	C6	1.515764
C5	C9	1.476052
C5	H27	1.084338
C5	C6	1.532844
C6	C10	1.477876
C6	H28	1.083787
C7	H30	1.090714
C7	H29	1.091562
C7	H31	1.091509
C8	H33	1.091282
C8	H32	1.084612
C8	H34	1.091458
C9	C11	1.336648
C9	H35	1.083189
C11	C13	1.497389
C11	C12	1.499678
C12	H36	1.093290
C12	H38	1.092877
C12	H37	1.089518
C13	H39	1.091008
C13	H40	1.093240
C13	H41	1.087189
C14	H42	1.092463
C14	H43	1.091381
C14	C15	1.503831
C15	C16	1.388774
C15	C17	1.389329
C16	C18	1.385162
C16	H44	1.084097
C17	C19	1.385598
C17	H45	1.083014
C18	C20	1.385187
C19	H46	1.081832
C19	C20	1.386112
C20	H47	1.081934
C21	C22	1.389982
C21	C23	1.392088
C22	H48	1.081717
C22	C24	1.388658
C23	H49	1.082280
C23	C25	1.384007
C24	H50	1.082065
C24	C26	1.385248
C25	H51	1.082134
C25	C26	1.388865
C26	H52	1.081344

Total SCF energy

	Value	Units
Total Energy	-1117.84274501	Eh
Nuclear Repulsion	2389.94404324	Eh
Electronic Energy	-3507.78678825	Eh
One Electron Energy	-6268.59984750	Eh
Two Electron Energy	2760.81305925	Eh
Potential Energy	-2230.70837120	Eh
Kinetic Energy	1112.86562619	Eh
Virial Ratio	2.00447234
Dispersion correction	-0.030362251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.10932	13.76793	-0.34139
y	-16.71394	16.36521	-0.34873
z	-3.31406	2.92909	-0.38498
μ [Debye]			1.57995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84274501	Eh
Final Single Point Energy	-1117.87310726
Nuclear Repulsion	2389.94404324	Eh
Dispersion correction	-0.030362251	Eh

Report data

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