Phenothrin_RS_CONF95_gas

Title:	Phenothrin_RS_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410244
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_CONF95_gas
O	-2.157248	2.070683	0.233295
O	-2.469664	0.657964	-1.469709
O	2.878580	1.223309	0.937867
C	-4.535373	-0.760780	0.357387
C	-3.225857	-1.357578	0.737793
C	-3.383227	0.164592	0.696081
C	-5.631820	-0.805830	1.396736
C	-5.062332	-0.880441	-1.051574
C	-2.346961	-2.068371	-0.220719
C	-2.645787	0.945155	-0.317011
C	-1.030574	-2.202454	-0.062293
C	-0.190630	-2.918115	-1.074110
C	-0.283643	-1.598008	1.087119
C	-1.398701	2.917789	-0.619716
C	-0.022360	2.386612	-0.910484
C	0.807207	1.989284	0.133141
C	0.446382	2.321734	-2.214377
C	2.095246	1.552919	-0.130551
C	1.743407	1.900776	-2.468804
C	2.578841	1.519300	-1.433291
C	3.596818	0.065786	0.942398
C	3.235636	-1.062537	0.215072
C	4.713675	0.035591	1.768293
C	3.998887	-2.215478	0.322133
C	5.463164	-1.124755	1.868074
C	5.114242	-2.256182	1.144282
H	-3.174090	-1.735312	1.756236
H	-3.445136	0.653967	1.661329
H	-6.343336	0.009029	1.251889
H	-5.238331	-0.726022	2.411130
H	-6.183510	-1.745365	1.330828
H	-5.611181	-1.818669	-1.155338
H	-4.286867	-0.854728	-1.810409
H	-5.759596	-0.068736	-1.265738
H	-2.812646	-2.499955	-1.099923
H	0.543018	-2.237675	-1.515502
H	-0.788548	-3.328247	-1.886872
H	0.371139	-3.737007	-0.617600
H	0.487349	-2.272504	1.464706
H	-0.929161	-1.324630	1.919884
H	0.229095	-0.687384	0.765671
H	-1.327476	3.860506	-0.075173
H	-1.934010	3.110731	-1.552193
H	0.460238	2.020494	1.159015
H	-0.204253	2.596396	-3.034335
H	2.108382	1.864517	-3.486618
H	3.592213	1.196684	-1.634163
H	2.364758	-1.053597	-0.426328
H	4.982955	0.920236	2.330347
H	3.708727	-3.090499	-0.244775
H	6.330929	-1.140535	2.514281
H	5.703973	-3.159209	1.222036

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	1.344738
O1	C14	1.421482
O2	C10	1.200921
O3	C18	1.365200
O3	C21	1.362258
C4	C6	1.516070
C4	C5	1.488526
C4	C7	1.511447
C4	C8	1.509031
C5	H27	1.087469
C5	C9	1.482036
C5	C6	1.530852
C6	H28	1.083985
C6	C10	1.476297
C7	H31	1.091527
C7	H29	1.091435
C7	H30	1.090962
C8	H33	1.085282
C8	H32	1.091913
C8	H34	1.091287
C9	C11	1.332648
C9	H35	1.084494
C11	C12	1.497147
C11	C13	1.498135
C12	H36	1.093648
C12	H38	1.092964
C12	H37	1.089172
C13	H40	1.088543
C13	H41	1.093373
C13	H39	1.091763
C14	H42	1.091016
C14	H43	1.092381
C14	C15	1.503665
C15	C17	1.387107
C15	C16	1.391116
C16	C18	1.385277
C16	H44	1.083411
C17	C19	1.387160
C17	H45	1.082172
C18	C20	1.390009
C19	H46	1.081881
C19	C20	1.384110
C20	H47	1.082291
C21	C23	1.389383
C21	C22	1.390168
C22	C24	1.386826
C22	H48	1.081620
C23	H49	1.082134
C23	C25	1.384952
C24	H50	1.082238
C24	C26	1.386219
C25	H51	1.082058
C25	C26	1.387713
C26	H52	1.081335

Total SCF energy

	Value	Units
Total Energy	-1117.84245162	Eh
Nuclear Repulsion	2328.14547057	Eh
Electronic Energy	-3445.98792219	Eh
One Electron Energy	-6145.17401169	Eh
Two Electron Energy	2699.18608950	Eh
Potential Energy	-2230.71060220	Eh
Kinetic Energy	1112.86815058	Eh
Virial Ratio	2.00446980
Dispersion correction	-0.028520931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.34480	16.31057	-0.03423
y	-14.69323	14.64654	-0.04669
z	0.17468	0.01548	0.19016
μ [Debye]			0.50525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84245162	Eh
Final Single Point Energy	-1117.87097255
Nuclear Repulsion	2328.14547057	Eh
Dispersion correction	-0.028520931	Eh

Report data

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