Phenothrin_RR_CONF116_gas

Title:	Phenothrin_RR_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417680
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_CONF116_gas
O	0.441253	-2.848196	0.185592
O	-0.269249	-1.246300	1.578061
O	2.928029	2.179755	0.139486
C	-3.126168	-2.129894	0.624390
C	-2.660751	-0.946515	-0.151082
C	-1.764027	-2.170585	-0.042391
C	-4.163048	-3.039910	0.009188
C	-3.247474	-2.020739	2.124553
C	-3.239404	-0.553975	-1.460792
C	-0.488177	-2.023732	0.684572
C	-2.565944	0.044806	-2.445064
C	-3.240241	0.439149	-3.724115
C	-1.106880	0.377032	-2.366103
C	1.800162	-2.587614	0.545887
C	2.305379	-1.409586	-0.238458
C	2.425829	-0.163226	0.359387
C	2.571057	-1.550623	-1.597861
C	2.782917	0.939919	-0.406993
C	2.949066	-0.450999	-2.348788
C	3.044297	0.801889	-1.761088
C	1.970215	2.686867	0.968687
C	0.631521	2.322026	0.898323
C	2.388618	3.645777	1.882220
C	-0.280363	2.916609	1.756952
C	1.463462	4.238274	2.725631
C	0.125570	3.874593	2.672716
H	-2.318407	-0.120678	0.468686
H	-1.702885	-2.791447	-0.928485
H	-4.095238	-4.040866	0.437939
H	-4.049629	-3.134704	-1.070767
H	-5.169554	-2.664792	0.205631
H	-4.242015	-1.654159	2.385380
H	-2.516972	-1.343286	2.558499
H	-3.122884	-2.996620	2.597280
H	-4.298950	-0.745375	-1.605380
H	-2.762365	-0.039409	-4.582511
H	-3.168496	1.516831	-3.889904
H	-4.295305	0.168447	-3.732968
H	-0.552411	-0.104252	-3.175122
H	-0.644820	0.070034	-1.430418
H	-0.947989	1.452063	-2.480380
H	2.338766	-3.496878	0.280258
H	1.901702	-2.430849	1.620677
H	2.210746	-0.048255	1.414065
H	2.477778	-2.521423	-2.068679
H	3.160041	-0.562625	-3.404101
H	3.323862	1.670507	-2.342468
H	0.293785	1.576636	0.191520
H	3.434046	3.921844	1.922988
H	-1.319846	2.621061	1.703317
H	1.795111	4.984859	3.435134
H	-0.592512	4.332764	3.339073

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	1.338866
O1	C14	1.429807
O2	C10	1.204430
O3	C18	1.362678
O3	C21	1.364604
C4	C8	1.509013
C4	C5	1.489415
C4	C7	1.510537
C4	C6	1.517129
C5	C9	1.484677
C5	C6	1.521274
C5	H27	1.087804
C6	C10	1.475749
C6	H28	1.083684
C7	H31	1.091951
C7	H30	1.090024
C7	H29	1.091026
C8	H32	1.091569
C8	H33	1.086685
C8	H34	1.091484
C9	C11	1.334496
C9	H35	1.086360
C11	C13	1.498491
C11	C12	1.498718
C12	H36	1.092807
C12	H37	1.092718
C12	H38	1.089274
C13	H40	1.087775
C13	H41	1.092702
C13	H39	1.092512
C14	H42	1.089685
C14	H43	1.090898
C14	C15	1.502728
C15	C17	1.392283
C15	C16	1.387566
C16	H44	1.082509
C16	C18	1.389885
C17	C19	1.384180
C17	H45	1.082970
C18	C20	1.385982
C19	C20	1.387151
C19	H46	1.081969
C20	H47	1.081969
C21	C22	1.389303
C21	C23	1.388925
C22	C24	1.386472
C22	H48	1.081315
C23	H49	1.082033
C23	C25	1.385030
C24	C26	1.386051
C24	H50	1.082012
C25	H51	1.082023
C25	C26	1.387450
C26	H52	1.081478

Total SCF energy

	Value	Units
Total Energy	-1117.84568000	Eh
Nuclear Repulsion	2343.97963162	Eh
Electronic Energy	-3461.82531162	Eh
One Electron Energy	-6176.77529814	Eh
Two Electron Energy	2714.94998652	Eh
Potential Energy	-2230.70776347	Eh
Kinetic Energy	1112.86208347	Eh
Virial Ratio	2.00447818
Dispersion correction	-0.028272559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.79918	23.44260	-0.35658
y	-6.14304	5.67567	-0.46737
z	-8.08834	7.47098	-0.61736
μ [Debye]			2.16682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84568	Eh
Final Single Point Energy	-1117.87395256
Nuclear Repulsion	2343.97963162	Eh
Dispersion correction	-0.028272559	Eh

Report data

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