Phenothrin_RR_CONF384_gas

Title:	Phenothrin_RR_CONF384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461590
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF384_gas
O	-0.241360	-0.525928	1.391657
O	-0.513520	-2.722358	1.043871
O	4.243092	1.877353	-0.748082
C	-2.771864	-1.768783	-0.887275
C	-3.379592	-2.164919	0.421905
C	-2.231495	-1.186032	0.409291
C	-3.515939	-0.797542	-1.771062
C	-1.981166	-2.791869	-1.666058
C	-4.722599	-1.705528	0.863347
C	-0.923244	-1.592853	0.964493
C	-5.880942	-2.189678	0.414118
C	-7.194101	-1.691750	0.936590
C	-5.971837	-3.265216	-0.625529
C	1.064566	-0.736084	1.935921
C	2.117354	-0.644972	0.868535
C	2.672246	0.593293	0.565622
C	2.528350	-1.775473	0.171414
C	3.629852	0.701682	-0.434106
C	3.489908	-1.657560	-0.820742
C	4.040653	-0.425814	-1.132563
C	3.591346	3.059833	-0.542556
C	2.325217	3.291233	-1.066118
C	4.254379	4.051454	0.163885
C	1.725436	4.524833	-0.871336
C	3.646798	5.285513	0.343408
C	2.380713	5.525976	-0.167745
H	-3.095365	-3.158058	0.762147
H	-2.485310	-0.144797	0.577011
H	-4.234184	-1.326283	-2.400818
H	-2.821230	-0.272613	-2.428997
H	-4.069946	-0.052898	-1.201218
H	-1.501434	-3.531662	-1.031174
H	-1.206299	-2.312652	-2.267340
H	-2.647273	-3.319840	-2.352016
H	-4.746633	-0.933690	1.627537
H	-7.766224	-2.501350	1.396740
H	-7.813429	-1.294335	0.128500
H	-7.068175	-0.906320	1.680930
H	-6.559538	-2.927914	-1.482978
H	-6.483721	-4.144710	-0.226232
H	-4.997148	-3.583829	-0.989728
H	1.115240	-1.693167	2.456079
H	1.195415	0.058812	2.670334
H	2.356851	1.470142	1.118325
H	2.094538	-2.738692	0.402213
H	3.813430	-2.536080	-1.363113
H	4.791276	-0.330503	-1.906062
H	1.814141	2.515006	-1.621251
H	5.240717	3.853247	0.562336
H	0.739891	4.705364	-1.279745
H	4.166775	6.059829	0.891787
H	1.908007	6.487653	-0.022111

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	1.430326
O1	C10	1.336325
O2	C10	1.204141
O3	C21	1.365750
O3	C18	1.362662
C4	C7	1.509316
C4	C6	1.520750
C4	C8	1.509441
C4	C5	1.496733
C5	H27	1.087600
C5	C6	1.508809
C5	C9	1.486465
C6	H28	1.084768
C6	C10	1.478267
C7	H30	1.091352
C7	H31	1.089101
C7	H29	1.091804
C8	H33	1.091608
C8	H32	1.086515
C8	H34	1.092241
C9	H35	1.086415
C9	C11	1.333404
C11	C13	1.498636
C11	C12	1.498431
C12	H38	1.089403
C12	H37	1.092939
C12	H36	1.092939
C13	H40	1.093148
C13	H39	1.092879
C13	H41	1.088198
C14	H43	1.090112
C14	H42	1.090477
C14	C15	1.501991
C15	C16	1.390310
C15	C17	1.390298
C16	H44	1.083429
C16	C18	1.388601
C17	H45	1.081320
C17	C19	1.386676
C18	C20	1.388469
C19	H46	1.081957
C19	C20	1.384829
C20	H47	1.082044
C21	C22	1.389513
C21	C23	1.386356
C22	C24	1.385441
C22	H48	1.082543
C23	H49	1.082087
C23	C25	1.387186
C24	C26	1.388062
C24	H50	1.081984
C25	C26	1.386388
C25	H51	1.081971
C26	H52	1.081426

Total SCF energy

	Value	Units
Total Energy	-1117.84737588	Eh
Nuclear Repulsion	2187.37010197	Eh
Electronic Energy	-3305.21747785	Eh
One Electron Energy	-5863.46386348	Eh
Two Electron Energy	2558.24638563	Eh
Potential Energy	-2230.70292630	Eh
Kinetic Energy	1112.85555042	Eh
Virial Ratio	2.00448560
Dispersion correction	-0.023938400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.11871	35.43964	-0.67907
y	-11.60181	12.17472	0.57290
z	-5.71073	5.59893	-0.11180
μ [Debye]			2.27609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84737588	Eh
Final Single Point Energy	-1117.87131428
Nuclear Repulsion	2187.37010197	Eh
Dispersion correction	-0.023938400	Eh

Report data

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