Phenothrin_RS_CONF104_gas

Title:	Phenothrin_RS_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417174
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_CONF104_gas
O	-2.190620	2.331700	0.078995
O	-2.767338	0.953922	-1.580956
O	2.248497	0.030548	0.788694
C	-4.643352	-0.477564	0.406527
C	-3.296786	-0.878563	0.920412
C	-3.614925	0.599332	0.641121
C	-5.769875	-0.500005	1.415190
C	-5.109442	-0.862918	-0.976698
C	-2.299057	-1.605398	0.111560
C	-2.851411	1.276361	-0.427327
C	-1.143355	-2.098602	0.563004
C	-0.205025	-2.813000	-0.362091
C	-0.651453	-1.978451	1.973371
C	-1.263826	2.966743	-0.792435
C	-0.059743	2.108393	-1.071238
C	0.591269	1.464842	-0.026895
C	0.421715	1.971339	-2.366259
C	1.707587	0.682822	-0.281378
C	1.545683	1.198698	-2.609194
C	2.195381	0.543277	-1.575211
C	3.570025	-0.312654	0.789552
C	3.896625	-1.627023	1.086318
C	4.566087	0.628726	0.560673
C	5.230344	-2.000259	1.161030
C	5.894505	0.240397	0.628121
C	6.233325	-1.071643	0.928547
H	-3.265664	-1.099257	1.981799
H	-3.753563	1.209072	1.526836
H	-6.558134	0.201444	1.136409
H	-5.429920	-0.234709	2.417484
H	-6.213623	-1.495469	1.470871
H	-5.554466	-1.859097	-0.943870
H	-4.324696	-0.864922	-1.724879
H	-5.878575	-0.169003	-1.319797
H	-2.520278	-1.736593	-0.940657
H	0.756182	-2.295321	-0.412861
H	-0.599195	-2.879266	-1.374877
H	-0.000442	-3.828009	-0.011306
H	0.298748	-1.439858	1.995618
H	-0.462052	-2.965678	2.402892
H	-1.337392	-1.455262	2.635841
H	-0.971127	3.876338	-0.265379
H	-1.744220	3.261646	-1.728175
H	0.228072	1.548535	0.990221
H	-0.094838	2.450810	-3.187820
H	1.911518	1.082871	-3.620977
H	3.058998	-0.075465	-1.780160
H	3.107209	-2.346346	1.263094
H	4.305135	1.655032	0.335774
H	5.483722	-3.025448	1.396562
H	6.670835	0.973318	0.452029
H	7.272482	-1.366228	0.983391

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	1.344153
O1	C14	1.421836
O2	C10	1.200789
O3	C21	1.365366
O3	C18	1.364954
C4	C7	1.512269
C4	C6	1.507449
C4	C8	1.509652
C4	C5	1.496034
C5	H27	1.084535
C5	C9	1.475803
C5	C6	1.537332
C6	H28	1.084202
C6	C10	1.477465
C7	H29	1.091376
C7	H30	1.091121
C7	H31	1.091312
C8	H33	1.084253
C8	H32	1.091557
C8	H34	1.091238
C9	C11	1.335178
C9	H35	1.083195
C11	C12	1.498876
C11	C13	1.498512
C12	H36	1.092926
C12	H38	1.093228
C12	H37	1.088805
C13	H41	1.087707
C13	H40	1.093151
C13	H39	1.092456
C14	H43	1.092408
C14	H42	1.091249
C14	C15	1.504763
C15	C17	1.388404
C15	C16	1.388750
C16	C18	1.386536
C16	H44	1.083255
C17	C19	1.385386
C17	H45	1.082443
C18	C20	1.389755
C19	H46	1.082107
C19	C20	1.385931
C20	H47	1.081980
C21	C22	1.386472
C21	C23	1.389504
C22	C24	1.386973
C22	H48	1.082522
C23	C25	1.385656
C23	H49	1.082580
C24	H50	1.081983
C24	C26	1.386487
C25	H51	1.082067
C25	C26	1.387985
C26	H52	1.081497

Total SCF energy

	Value	Units
Total Energy	-1117.84371133	Eh
Nuclear Repulsion	2318.26107656	Eh
Electronic Energy	-3436.10478790	Eh
One Electron Energy	-6125.55970737	Eh
Two Electron Energy	2689.45491947	Eh
Potential Energy	-2230.70024550	Eh
Kinetic Energy	1112.85653417	Eh
Virial Ratio	2.00448142
Dispersion correction	-0.027909781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.71068	15.20915	0.49847
y	-12.69455	12.77104	0.07649
z	3.39382	-3.06250	0.33132
μ [Debye]			1.53373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84371133	Eh
Final Single Point Energy	-1117.87162111
Nuclear Repulsion	2318.26107656	Eh
Dispersion correction	-0.027909781	Eh

Report data

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