Phenothrin_RR_CONF435_gas

Title:	Phenothrin_RR_CONF435_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410756
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_CONF435_gas
O	-0.602408	-1.155450	1.497206
O	-0.748570	-2.728896	-0.089663
O	2.500804	2.957856	0.059858
C	-3.476585	-1.269570	-0.647149
C	-3.711781	-2.555218	0.088869
C	-2.710021	-1.564209	0.630039
C	-4.512915	-0.176296	-0.552431
C	-2.787583	-1.318656	-1.989239
C	-4.957286	-2.826068	0.840659
C	-1.270018	-1.900192	0.610294
C	-5.867316	-3.752195	0.533410
C	-7.085861	-3.956071	1.382355
C	-5.771010	-4.660105	-0.654997
C	0.813484	-1.326233	1.576251
C	1.527574	-0.509889	0.536514
C	1.735025	0.847426	0.759532
C	1.977862	-1.083892	-0.645724
C	2.376297	1.622226	-0.192391
C	2.622586	-0.301087	-1.592659
C	2.822874	1.052359	-1.378786
C	3.690925	3.584796	-0.160654
C	4.915518	2.967608	0.064739
C	3.637965	4.907847	-0.578608
C	6.084626	3.684216	-0.140468
C	4.814646	5.613383	-0.771535
C	6.043564	5.005370	-0.560027
H	-3.249931	-3.419444	-0.377418
H	-3.019292	-0.979694	1.489953
H	-4.066086	0.794153	-0.774748
H	-4.970849	-0.111808	0.433702
H	-5.314644	-0.348830	-1.272595
H	-3.536662	-1.397433	-2.779433
H	-2.110790	-2.163576	-2.086958
H	-2.213793	-0.407475	-2.169219
H	-5.135578	-2.214058	1.720179
H	-7.115006	-4.970248	1.789208
H	-7.999595	-3.830619	0.795917
H	-7.126386	-3.260439	2.219672
H	-6.652882	-4.549835	-1.291032
H	-5.742291	-5.707578	-0.344374
H	-4.897528	-4.470382	-1.274510
H	1.080257	-2.381305	1.498382
H	1.077500	-0.982215	2.576290
H	1.395526	1.312915	1.677167
H	1.812227	-2.136299	-0.830532
H	2.967055	-0.748380	-2.515621
H	3.319501	1.658112	-2.125897
H	4.960421	1.939874	0.400971
H	2.676269	5.375436	-0.744124
H	7.036624	3.201234	0.036525
H	4.768020	6.645285	-1.093774
H	6.960397	5.557078	-0.716884

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	1.428343
O1	C10	1.336771
O2	C10	1.203577
O3	C21	1.363109
O3	C18	1.364932
C4	C7	1.509371
C4	C6	1.518434
C4	C8	1.509417
C4	C5	1.499977
C5	C9	1.479808
C5	H27	1.085180
C5	C6	1.509466
C6	H28	1.084785
C6	C10	1.478811
C7	H30	1.089183
C7	H31	1.091409
C7	H29	1.091262
C8	H34	1.091732
C8	H33	1.086963
C8	H32	1.091665
C9	H35	1.086232
C9	C11	1.334267
C11	C12	1.499041
C11	C13	1.498628
C12	H37	1.092958
C12	H36	1.093130
C12	H38	1.089333
C13	H41	1.087549
C13	H39	1.092885
C13	H40	1.092937
C14	C15	1.502463
C14	H42	1.091058
C14	H43	1.090014
C15	C16	1.391070
C15	C17	1.389218
C16	H44	1.083510
C16	C18	1.384811
C17	C19	1.387494
C17	H45	1.081272
C18	C20	1.389861
C19	C20	1.384801
C19	H46	1.081938
C20	H47	1.082474
C21	C22	1.389731
C21	C23	1.388508
C22	H48	1.082269
C22	C24	1.386525
C23	C25	1.385489
C23	H49	1.082079
C24	H50	1.082081
C24	C26	1.386782
C25	C26	1.387319
C25	H51	1.082051
C26	H52	1.081466

Total SCF energy

	Value	Units
Total Energy	-1117.84811054	Eh
Nuclear Repulsion	2144.98902383	Eh
Electronic Energy	-3262.83713437	Eh
One Electron Energy	-5778.76635622	Eh
Two Electron Energy	2515.92922185	Eh
Potential Energy	-2230.70500970	Eh
Kinetic Energy	1112.85689917	Eh
Virial Ratio	2.00448504
Dispersion correction	-0.022949021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.49080	32.39238	-0.09841
y	-15.99777	16.15724	0.15946
z	-4.23342	4.22964	-0.00377
μ [Debye]			0.47640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84811054	Eh
Final Single Point Energy	-1117.87105956
Nuclear Repulsion	2144.98902383	Eh
Dispersion correction	-0.022949021	Eh

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