Phenothrin_RR_CONF692_gas

Title:	Phenothrin_RR_CONF692_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410709
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_CONF692_gas
O	-0.793323	-1.168087	1.457797
O	-0.716069	-2.908182	0.049230
O	3.138263	2.542799	0.930776
C	-3.074048	-1.337721	-1.304619
C	-3.593967	-2.511710	-0.547505
C	-2.668600	-1.535154	0.147865
C	-3.994314	-0.168492	-1.560907
C	-2.079969	-1.564995	-2.417374
C	-5.019379	-2.622597	-0.143494
C	-1.303516	-1.964945	0.514437
C	-5.461342	-3.169695	0.989685
C	-6.926120	-3.261363	1.293380
C	-4.554950	-3.735386	2.039350
C	0.542568	-1.422282	1.899061
C	1.551821	-0.713969	1.039840
C	1.889960	0.602413	1.326470
C	2.138975	-1.349279	-0.049663
C	2.816007	1.276807	0.543782
C	3.059631	-0.667010	-0.828627
C	3.410167	0.642765	-0.540288
C	3.531789	3.461861	0.001132
C	2.788260	3.702376	-1.147969
C	4.677464	4.196765	0.264807
C	3.205836	4.681423	-2.034843
C	5.078717	5.181146	-0.625936
C	4.349447	5.425132	-1.779407
H	-3.111070	-3.453038	-0.799609
H	-3.129410	-0.847356	0.847493
H	-4.682653	0.011903	-0.735237
H	-4.591681	-0.338132	-2.459350
H	-3.417428	0.744325	-1.717364
H	-1.424712	-0.700517	-2.539184
H	-2.613625	-1.709378	-3.358761
H	-1.454886	-2.438787	-2.253577
H	-5.753730	-2.253192	-0.853929
H	-7.537204	-2.831656	0.500718
H	-7.167497	-2.741728	2.223986
H	-7.234836	-4.300699	1.429453
H	-4.800293	-4.782145	2.234748
H	-4.681659	-3.206552	2.987552
H	-3.503492	-3.687549	1.765946
H	0.740098	-2.494563	1.930266
H	0.577472	-1.039597	2.918973
H	1.442678	1.114601	2.170131
H	1.872468	-2.369634	-0.287660
H	3.522434	-1.163058	-1.671466
H	4.142680	1.156388	-1.149084
H	1.889891	3.131790	-1.345681
H	5.243574	3.998071	1.165332
H	2.625187	4.869063	-2.928362
H	5.970805	5.756412	-0.416346
H	4.667608	6.190189	-2.474439

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	1.336117
O1	C14	1.429662
O2	C10	1.204661
O3	C18	1.362479
O3	C21	1.365202
C4	C6	1.520881
C4	C7	1.509857
C4	C8	1.509328
C4	C5	1.490566
C5	H27	1.087586
C5	C9	1.485705
C5	C6	1.514432
C6	C10	1.477345
C6	H28	1.083924
C7	H31	1.091105
C7	H30	1.092165
C7	H29	1.089993
C8	H33	1.091716
C8	H32	1.091568
C8	H34	1.086771
C9	H35	1.086485
C9	C11	1.333695
C11	C12	1.498736
C11	C13	1.497781
C12	H38	1.092722
C12	H37	1.092845
C12	H36	1.089213
C13	H40	1.093073
C13	H41	1.087475
C13	H39	1.092739
C14	C15	1.502851
C14	H42	1.090770
C14	H43	1.089902
C15	C16	1.389013
C15	C17	1.391181
C16	C18	1.387433
C16	H44	1.083587
C17	C19	1.385599
C17	H45	1.081107
C18	C20	1.389332
C19	C20	1.386191
C19	H46	1.081956
C20	H47	1.082135
C21	C23	1.386427
C21	C22	1.389646
C22	C24	1.385442
C22	H48	1.082463
C23	C25	1.386879
C23	H49	1.082084
C24	C26	1.387875
C24	H50	1.082007
C25	H51	1.081980
C25	C26	1.386311
C26	H52	1.081484

Total SCF energy

	Value	Units
Total Energy	-1117.84752856	Eh
Nuclear Repulsion	2173.11973377	Eh
Electronic Energy	-3290.96726233	Eh
One Electron Energy	-5835.01065720	Eh
Two Electron Energy	2544.04339486	Eh
Potential Energy	-2230.70720723	Eh
Kinetic Energy	1112.85967867	Eh
Virial Ratio	2.00448201
Dispersion correction	-0.023562940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.22597	29.98561	-0.24036
y	-12.56341	13.01728	0.45387
z	-4.41659	4.30086	-0.11574
μ [Debye]			1.33818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84752856	Eh
Final Single Point Energy	-1117.8710915
Nuclear Repulsion	2173.11973377	Eh
Dispersion correction	-0.023562940	Eh

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