Phenothrin_RR_CONF553_gas

Title:	Phenothrin_RR_CONF553_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410730
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_CONF553_gas
O	0.225693	-1.497154	-1.254121
O	-0.186660	-2.931780	0.413689
O	3.668744	2.396400	0.370554
C	-3.128964	-2.673495	-0.617732
C	-2.937880	-1.826495	0.603231
C	-1.978973	-1.682111	-0.554377
C	-4.246427	-2.321793	-1.569925
C	-2.881795	-4.158647	-0.518929
C	-3.847081	-0.707376	0.948169
C	-0.575710	-2.120230	-0.385458
C	-4.791591	-0.742386	1.889711
C	-5.638497	0.458175	2.187691
C	-5.087168	-1.952984	2.722274
C	1.624520	-1.790838	-1.193024
C	2.316296	-0.981968	-0.131933
C	2.652705	0.341550	-0.398214
C	2.611128	-1.532732	1.109082
C	3.267795	1.111437	0.579676
C	3.237419	-0.759148	2.074618
C	3.559619	0.562964	1.821589
C	2.984530	3.211568	-0.482142
C	3.733413	4.005629	-1.337967
C	1.597709	3.304243	-0.467204
C	3.091305	4.898242	-2.182564
C	0.968532	4.192394	-1.325184
C	1.708007	4.992235	-2.184978
H	-2.512151	-2.359086	1.448466
H	-2.102534	-0.802946	-1.177844
H	-4.399063	-1.247146	-1.661990
H	-5.187527	-2.754323	-1.225374
H	-4.041875	-2.717295	-2.566289
H	-2.118917	-4.415430	0.211257
H	-2.576160	-4.569638	-1.483372
H	-3.806346	-4.661741	-0.228396
H	-3.718766	0.215780	0.390098
H	-6.699835	0.236869	2.050368
H	-5.387065	1.305673	1.551151
H	-5.519172	0.774233	3.227139
H	-4.932053	-1.744279	3.783785
H	-4.477370	-2.814190	2.457328
H	-6.134446	-2.245876	2.614820
H	2.003287	-1.528974	-2.181008
H	1.786942	-2.858551	-1.038620
H	2.437754	0.764102	-1.372612
H	2.341130	-2.557770	1.320891
H	3.467725	-1.186032	3.041662
H	4.043012	1.173008	2.573252
H	4.812319	3.923200	-1.332159
H	1.013465	2.691592	0.207300
H	3.679337	5.518693	-2.845920
H	-0.111125	4.263114	-1.313632
H	1.209286	5.685118	-2.848988

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	1.430629
O1	C10	1.336056
O2	C10	1.203582
O3	C18	1.362212
O3	C21	1.363722
C4	C8	1.508818
C4	C7	1.509665
C4	C5	1.498223
C4	C6	1.519650
C5	C6	1.510101
C5	C9	1.482584
C5	H27	1.085965
C6	H28	1.084855
C6	C10	1.479739
C7	H31	1.091332
C7	H30	1.091543
C7	H29	1.089330
C8	H33	1.092006
C8	H34	1.091928
C8	H32	1.086781
C9	H35	1.086336
C9	C11	1.334101
C11	C13	1.498691
C11	C12	1.499129
C12	H37	1.089337
C12	H38	1.092970
C12	H36	1.092828
C13	H39	1.092897
C13	H40	1.087992
C13	H41	1.092759
C14	C15	1.502910
C14	H42	1.090023
C14	H43	1.090978
C15	C17	1.389383
C15	C16	1.391322
C16	C18	1.388283
C16	H44	1.083608
C17	C19	1.386698
C17	H45	1.080956
C18	C20	1.388644
C19	C20	1.384130
C19	H46	1.081871
C20	H47	1.082044
C21	C23	1.389994
C21	C22	1.387009
C22	H48	1.082066
C22	C24	1.386508
C23	C25	1.385931
C23	H49	1.082422
C24	H50	1.082027
C24	C26	1.386490
C25	H51	1.082032
C25	C26	1.387737
C26	H52	1.081535

Total SCF energy

	Value	Units
Total Energy	-1117.84771902	Eh
Nuclear Repulsion	2198.13556386	Eh
Electronic Energy	-3315.98328288	Eh
One Electron Energy	-5885.03337447	Eh
Two Electron Energy	2569.05009159	Eh
Potential Energy	-2230.69866920	Eh
Kinetic Energy	1112.85095018	Eh
Virial Ratio	2.00449006
Dispersion correction	-0.023200518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.65787	34.01231	-0.64557
y	-11.30699	11.55781	0.25082
z	3.15166	-3.55688	-0.40522
μ [Debye]			2.03958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84771902	Eh
Final Single Point Energy	-1117.87091954
Nuclear Repulsion	2198.13556386	Eh
Dispersion correction	-0.023200518	Eh

Report data

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