Phenothrin_RR_CONF1203_gas

Title:	Phenothrin_RR_CONF1203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417675
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_CONF1203_gas
O	0.332148	-1.565803	0.207616
O	-0.943703	-2.633105	1.697998
O	3.606447	2.050920	-1.101067
C	-2.996979	-2.610661	-0.671567
C	-3.351908	-1.550118	0.324779
C	-1.947243	-1.607830	-0.218922
C	-3.480851	-2.451878	-2.092553
C	-2.936184	-4.048721	-0.219872
C	-4.227717	-0.401066	-0.018649
C	-0.840734	-2.001293	0.679377
C	-5.552652	-0.386267	0.132178
C	-6.366872	0.821721	-0.219162
C	-6.331313	-1.553726	0.657570
C	1.490806	-1.878267	0.970330
C	2.670171	-1.172082	0.368061
C	2.557120	0.133877	-0.094576
C	3.901977	-1.812769	0.317452
C	3.675360	0.788741	-0.590745
C	5.011717	-1.151372	-0.185855
C	4.908101	0.152723	-0.638101
C	2.866872	3.008846	-0.472432
C	2.192072	3.914896	-1.278470
C	2.823904	3.130289	0.911503
C	1.478722	4.950825	-0.696280
C	2.096719	4.164906	1.479805
C	1.421950	5.078550	0.683603
H	-3.433069	-1.909146	1.347316
H	-1.678535	-0.863081	-0.960708
H	-3.484515	-1.413173	-2.420176
H	-4.501942	-2.825606	-2.190666
H	-2.850075	-3.019479	-2.778928
H	-2.225889	-4.618088	-0.823028
H	-3.916540	-4.512676	-0.347150
H	-2.650677	-4.155355	0.823511
H	-3.743532	0.488546	-0.411227
H	-6.913620	1.195095	0.650308
H	-7.115813	0.582967	-0.978473
H	-5.749988	1.634681	-0.600159
H	-5.707366	-2.419527	0.870951
H	-7.093603	-1.863201	-0.061934
H	-6.862181	-1.287329	1.575001
H	1.656194	-2.958938	0.983263
H	1.351343	-1.565655	2.009535
H	1.599374	0.638352	-0.077457
H	3.995108	-2.833994	0.665832
H	5.967552	-1.656476	-0.226089
H	5.767272	0.677950	-1.033420
H	2.238041	3.806578	-2.354167
H	3.356303	2.430113	1.542271
H	0.958602	5.658144	-1.328815
H	2.065331	4.258826	2.557360
H	0.860804	5.885324	1.135107

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	1.421919
O1	C10	1.337110
O2	C10	1.203070
O3	C18	1.363185
O3	C21	1.363736
C4	C6	1.520692
C4	C8	1.508556
C4	C7	1.509485
C4	C5	1.497809
C5	C6	1.507324
C5	C9	1.485027
C5	H27	1.086771
C6	H28	1.084943
C6	C10	1.478552
C7	H30	1.091753
C7	H31	1.091403
C7	H29	1.089155
C8	H34	1.086984
C8	H32	1.092014
C8	H33	1.092040
C9	C11	1.333574
C9	H35	1.086261
C11	C13	1.498436
C11	C12	1.498542
C12	H38	1.089316
C12	H37	1.092918
C12	H36	1.092849
C13	H41	1.092917
C13	H40	1.092953
C13	H39	1.088326
C14	H42	1.093330
C14	H43	1.094131
C14	C15	1.500775
C15	C17	1.389384
C15	C16	1.390087
C16	C18	1.387621
C16	H44	1.082620
C17	H45	1.083025
C17	C19	1.386466
C18	C20	1.387952
C19	H46	1.081836
C19	C20	1.384170
C20	H47	1.081811
C21	C22	1.387796
C21	C23	1.389918
C22	H48	1.082114
C22	C24	1.385988
C23	C25	1.386433
C23	H49	1.082388
C24	C26	1.386944
C24	H50	1.082093
C25	C26	1.387082
C25	H51	1.082096
C26	H52	1.081492

Total SCF energy

	Value	Units
Total Energy	-1117.84753770	Eh
Nuclear Repulsion	2173.60339030	Eh
Electronic Energy	-3291.45092800	Eh
One Electron Energy	-5835.75315985	Eh
Two Electron Energy	2544.30223185	Eh
Potential Energy	-2230.69979721	Eh
Kinetic Energy	1112.85225951	Eh
Virial Ratio	2.00448872
Dispersion correction	-0.022820274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.58857	35.22496	-0.36362
y	-9.82179	10.01348	0.19169
z	-2.26555	2.00821	-0.25734
μ [Debye]			1.23267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8475377	Eh
Final Single Point Energy	-1117.87035797
Nuclear Repulsion	2173.6033903	Eh
Dispersion correction	-0.022820274	Eh

Report data

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