Phenothrin_RR_CONF288_gas

Title:	Phenothrin_RR_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410791
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_CONF288_gas
O	0.207793	-2.882648	-0.540886
O	-0.362503	-1.802227	1.333121
O	3.525827	1.855348	0.613283
C	-3.099293	-3.293036	0.930229
C	-3.201687	-1.902093	0.403838
C	-2.054512	-2.784020	-0.048142
C	-4.029638	-4.347668	0.378733
C	-2.756347	-3.503817	2.384490
C	-4.260575	-1.496281	-0.555508
C	-0.679838	-2.428806	0.357380
C	-4.086973	-0.717827	-1.624807
C	-5.234421	-0.359785	-2.520648
C	-2.764649	-0.137002	-2.024627
C	1.557743	-2.471358	-0.365162
C	1.756575	-1.021300	-0.712836
C	2.512393	-0.206664	0.117013
C	1.198444	-0.489069	-1.870455
C	2.727708	1.122608	-0.215219
C	1.404904	0.844236	-2.186283
C	2.172526	1.659217	-1.369175
C	3.160471	3.127196	0.946209
C	4.166405	4.079303	1.026867
C	1.845771	3.463562	1.246042
C	3.853486	5.374389	1.409501
C	1.546750	4.764622	1.618285
C	2.544084	5.725655	1.700940
H	-2.899564	-1.135552	1.114065
H	-2.133665	-3.187604	-1.051000
H	-3.591769	-5.340853	0.490774
H	-4.249198	-4.198569	-0.678425
H	-4.978957	-4.344021	0.918508
H	-3.674032	-3.533030	2.975042
H	-2.125499	-2.716228	2.787987
H	-2.241597	-4.455339	2.530691
H	-5.264367	-1.852506	-0.339663
H	-6.166654	-0.822363	-2.199119
H	-5.040864	-0.672937	-3.549703
H	-5.387731	0.721742	-2.548937
H	-2.446628	-0.526687	-2.995564
H	-1.971286	-0.332649	-1.307545
H	-2.843126	0.946807	-2.139037
H	2.129515	-3.106456	-1.043413
H	1.900436	-2.672894	0.652007
H	2.930271	-0.595375	1.037411
H	0.600273	-1.110356	-2.524580
H	0.971326	1.255941	-3.088126
H	2.336316	2.697222	-1.628192
H	5.185393	3.799002	0.794426
H	1.063369	2.717039	1.195834
H	4.640820	6.113941	1.472607
H	0.522931	5.024574	1.852862
H	2.302671	6.738540	1.993103

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	1.422112
O1	C10	1.341918
O2	C10	1.202237
O3	C21	1.364523
O3	C18	1.363935
C4	C8	1.508945
C4	C5	1.490736
C4	C7	1.510609
C4	C6	1.519169
C5	C6	1.515946
C5	H27	1.087789
C5	C9	1.485352
C6	H28	1.083914
C6	C10	1.476602
C7	H29	1.091192
C7	H30	1.089963
C7	H31	1.092052
C8	H33	1.086773
C8	H34	1.091667
C8	H32	1.091673
C9	H35	1.086777
C9	C11	1.333990
C11	C13	1.498584
C11	C12	1.499120
C12	H37	1.092924
C12	H38	1.092705
C12	H36	1.089228
C13	H40	1.087156
C13	H41	1.092653
C13	H39	1.093485
C14	C15	1.504354
C14	H43	1.092103
C14	H42	1.091007
C15	C16	1.386918
C15	C17	1.390993
C16	C18	1.386976
C16	H44	1.082982
C17	C19	1.385668
C17	H45	1.082444
C18	C20	1.388449
C19	C20	1.386039
C19	H46	1.082041
C20	H47	1.082299
C21	C22	1.387414
C21	C23	1.389776
C22	C24	1.386209
C22	H48	1.082097
C23	H49	1.082576
C23	C25	1.385906
C24	H50	1.082042
C24	C26	1.386672
C25	H51	1.082038
C25	C26	1.387477
C26	H52	1.081469

Total SCF energy

	Value	Units
Total Energy	-1117.84652489	Eh
Nuclear Repulsion	2227.33996464	Eh
Electronic Energy	-3345.18648953	Eh
One Electron Energy	-5943.47070345	Eh
Two Electron Energy	2598.28421392	Eh
Potential Energy	-2230.70467239	Eh
Kinetic Energy	1112.85814750	Eh
Virial Ratio	2.00448249
Dispersion correction	-0.025052147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.68113	28.16367	-0.51746
y	-10.26429	10.23844	-0.02585
z	-5.31272	4.59485	-0.71787
μ [Debye]			2.25029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84652489	Eh
Final Single Point Energy	-1117.87157704
Nuclear Repulsion	2227.33996464	Eh
Dispersion correction	-0.025052147	Eh

Report data

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