Phenothrin_RR_CONF428_gas

Title:	Phenothrin_RR_CONF428_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410759
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_CONF428_gas
O	-0.070311	-2.230973	-1.032300
O	-0.410131	-3.291559	0.912397
O	2.041502	2.789590	-0.923692
C	-3.151335	-4.065493	-0.410243
C	-3.327248	-2.909840	0.512506
C	-2.247335	-2.852315	-0.552050
C	-4.144755	-4.257417	-1.531782
C	-2.614541	-5.365746	0.136111
C	-4.493945	-1.994011	0.440648
C	-0.835645	-2.841856	-0.121405
C	-4.449961	-0.682965	0.683304
C	-5.683105	0.165807	0.608768
C	-3.191746	0.048015	1.042335
C	1.302446	-1.998961	-0.710440
C	1.468845	-0.679008	-0.011162
C	1.721148	0.467028	-0.756437
C	1.351049	-0.581515	1.371572
C	1.843323	1.697742	-0.130315
C	1.467133	0.654925	1.988752
C	1.707989	1.800784	1.248168
C	2.961751	3.733550	-0.576526
C	4.149697	3.423372	0.074996
C	2.689133	5.041919	-0.952786
C	5.053823	4.436219	0.356826
C	3.607423	6.041171	-0.673801
C	4.790468	5.746830	-0.012087
H	-2.930490	-3.076037	1.511393
H	-2.456418	-2.221738	-1.408289
H	-4.497533	-3.312009	-1.943841
H	-5.017182	-4.812791	-1.181155
H	-3.697156	-4.828108	-2.346966
H	-3.443046	-5.988682	0.478356
H	-1.936488	-5.224032	0.973497
H	-2.082645	-5.923429	-0.636954
H	-5.453564	-2.441989	0.198392
H	-5.561676	0.970421	-0.120824
H	-5.887676	0.645933	1.568832
H	-6.563151	-0.411811	0.328720
H	-2.334925	-0.607314	1.180394
H	-3.327410	0.614310	1.966726
H	-2.931161	0.776347	0.270139
H	1.822042	-1.992215	-1.668517
H	1.703581	-2.816556	-0.110480
H	1.822879	0.411861	-1.833719
H	1.162020	-1.467998	1.961096
H	1.365816	0.730555	3.063306
H	1.791746	2.762280	1.738216
H	4.373182	2.403092	0.358334
H	1.762659	5.265807	-1.465030
H	5.977338	4.191981	0.865218
H	3.390563	7.058873	-0.970508
H	5.502404	6.530041	0.209758

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	1.428945
O1	C10	1.337402
O2	C10	1.205007
O3	C21	1.363247
O3	C18	1.364131
C4	C8	1.509075
C4	C5	1.489277
C4	C6	1.519581
C4	C7	1.510486
C5	H27	1.087572
C5	C6	1.517498
C5	C9	1.484954
C6	C10	1.475952
C6	H28	1.083738
C7	H31	1.091127
C7	H29	1.089973
C7	H30	1.092020
C8	H33	1.086763
C8	H32	1.091605
C8	H34	1.091583
C9	H35	1.086389
C9	C11	1.334038
C11	C12	1.498871
C11	C13	1.498780
C12	H37	1.092746
C12	H38	1.089289
C12	H36	1.092910
C13	H40	1.092517
C13	H39	1.087501
C13	H41	1.093004
C14	C15	1.502982
C14	H42	1.089925
C14	H43	1.090561
C15	C17	1.391163
C15	C16	1.390140
C16	C18	1.386222
C16	H44	1.083480
C17	H45	1.081260
C17	C19	1.386784
C18	C20	1.388938
C19	H46	1.081966
C19	C20	1.385449
C20	H47	1.082422
C21	C23	1.388424
C21	C22	1.389931
C22	H48	1.082219
C22	C24	1.386626
C23	H49	1.082069
C23	C25	1.385494
C24	C26	1.386778
C24	H50	1.082125
C25	C26	1.387118
C25	H51	1.082026
C26	H52	1.081428

Total SCF energy

	Value	Units
Total Energy	-1117.84732466	Eh
Nuclear Repulsion	2191.01939828	Eh
Electronic Energy	-3308.86672293	Eh
One Electron Energy	-5870.77933578	Eh
Two Electron Energy	2561.91261284	Eh
Potential Energy	-2230.70247360	Eh
Kinetic Energy	1112.85514895	Eh
Virial Ratio	2.00448592
Dispersion correction	-0.024130264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.51751	25.45570	-0.06181
y	-12.27984	12.69466	0.41482
z	2.04447	-2.15986	-0.11539
μ [Debye]			1.10565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84732466	Eh
Final Single Point Energy	-1117.87145492
Nuclear Repulsion	2191.01939828	Eh
Dispersion correction	-0.024130264	Eh

Report data

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