Phenothrin_RR_CONF6_gas

Title:	Phenothrin_RR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461640
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_CONF6_gas
O	0.716929	-2.370916	-1.105483
O	0.216228	-2.273011	1.073655
O	3.136850	2.020724	-0.455174
C	-2.733667	-2.107944	-0.009109
C	-2.242958	-0.736076	0.331510
C	-1.405910	-1.616873	-0.563237
C	-3.843999	-2.251468	-1.021687
C	-2.776958	-3.158784	1.071889
C	-2.837835	0.505082	-0.229441
C	-0.103998	-2.115803	-0.073834
C	-3.978926	1.060728	0.179576
C	-4.475714	2.343237	-0.416351
C	-4.842092	0.475497	1.255021
C	2.043815	-2.761584	-0.792863
C	2.887315	-1.624994	-0.279489
C	2.603000	-0.312852	-0.626809
C	3.991224	-1.897402	0.520279
C	3.393996	0.718632	-0.138740
C	4.799746	-0.865000	0.965936
C	4.500341	0.451550	0.651381
C	1.870266	2.512303	-0.334793
C	1.533527	3.572989	-1.165552
C	0.953993	2.030772	0.594594
C	0.278208	4.151804	-1.065829
C	-0.300393	2.615684	0.676159
C	-0.647965	3.673892	-0.150569
H	-1.844375	-0.644936	1.339546
H	-1.419768	-1.373553	-1.620397
H	-3.800654	-1.488632	-1.797672
H	-4.817494	-2.165394	-0.534812
H	-3.799254	-3.229349	-1.503955
H	-2.673526	-4.159200	0.647218
H	-3.742764	-3.119451	1.580266
H	-2.000188	-3.030790	1.821358
H	-2.269106	1.006837	-1.006627
H	-3.801826	2.724571	-1.182809
H	-4.586714	3.115534	0.349359
H	-5.461745	2.212308	-0.868972
H	-4.450281	-0.459840	1.650409
H	-5.851489	0.286341	0.881150
H	-4.949487	1.172875	2.089859
H	2.450121	-3.136949	-1.733770
H	2.049803	-3.585458	-0.074982
H	1.756786	-0.082043	-1.261720
H	4.213545	-2.918409	0.805343
H	5.657383	-1.082604	1.588488
H	5.109430	1.267096	1.017481
H	2.258330	3.938938	-1.880733
H	1.205715	1.206485	1.249137
H	0.023818	4.979391	-1.714940
H	-1.013923	2.234198	1.393976
H	-1.630066	4.121234	-0.078558

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	1.342871
O1	C14	1.418090
O2	C10	1.201661
O3	C18	1.364441
O3	C21	1.363956
C4	C5	1.496275
C4	C8	1.508209
C4	C6	1.520246
C4	C7	1.509553
C5	H27	1.087801
C5	C6	1.508981
C5	C9	1.486277
C6	H28	1.084889
C6	C10	1.477640
C7	H31	1.091254
C7	H30	1.091856
C7	H29	1.089013
C8	H33	1.092143
C8	H32	1.091731
C8	H34	1.086949
C9	C11	1.333464
C9	H35	1.085923
C11	C13	1.498043
C11	C12	1.498918
C12	H36	1.089495
C12	H38	1.092824
C12	H37	1.093195
C13	H39	1.088441
C13	H41	1.093080
C13	H40	1.092905
C14	H42	1.091462
C14	H43	1.092775
C14	C15	1.505617
C15	C16	1.386789
C15	C17	1.390126
C16	H44	1.082803
C16	C18	1.388469
C17	H45	1.083117
C17	C19	1.384981
C18	C20	1.385505
C19	H46	1.081880
C19	C20	1.386323
C20	H47	1.081727
C21	C22	1.388743
C21	C23	1.391111
C22	C24	1.385928
C22	H48	1.082008
C23	H49	1.082238
C23	C25	1.386456
C24	C26	1.387046
C24	H50	1.082109
C25	C26	1.387116
C25	H51	1.081627
C26	H52	1.081583

Total SCF energy

	Value	Units
Total Energy	-1117.84669264	Eh
Nuclear Repulsion	2333.16501743	Eh
Electronic Energy	-3451.01171007	Eh
One Electron Energy	-6155.05919861	Eh
Two Electron Energy	2704.04748854	Eh
Potential Energy	-2230.70604327	Eh
Kinetic Energy	1112.85935063	Eh
Virial Ratio	2.00448156
Dispersion correction	-0.028511096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.33907	31.68156	-0.65751
y	-2.93675	2.74839	-0.18836
z	2.05822	-2.40323	-0.34501
μ [Debye]			1.94714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84669264	Eh
Final Single Point Energy	-1117.87520374
Nuclear Repulsion	2333.16501743	Eh
Dispersion correction	-0.028511096	Eh

Report data

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