Phenothrin_RS_CONF376_gas

Title:	Phenothrin_RS_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462091
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_RS_CONF376_gas
O	-2.394697	1.846962	-0.999846
O	-1.945175	-0.280836	-1.520768
O	3.051345	0.302833	-1.233893
C	-4.605526	-0.951708	-0.057467
C	-3.581355	-0.933487	1.024439
C	-3.679229	0.243608	0.056336
C	-6.040226	-0.683421	0.334534
C	-4.481931	-1.928219	-1.201294
C	-2.427707	-1.866434	1.030842
C	-2.590353	0.522444	-0.902045
C	-1.188592	-1.563725	1.415385
C	-0.097617	-2.588108	1.385256
C	-0.773239	-0.195158	1.861138
C	-1.353592	2.290938	-1.866698
C	-0.008914	2.264377	-1.194651
C	0.907432	1.256946	-1.474584
C	0.327016	3.254589	-0.277809
C	2.155588	1.268117	-0.871079
C	1.573653	3.253658	0.328206
C	2.500078	2.267642	0.028701
C	3.563494	-0.553252	-0.307979
C	4.638932	-1.331125	-0.725622
C	3.053517	-0.702646	0.975688
C	5.194115	-2.257490	0.139310
C	3.625340	-1.633680	1.831941
C	4.693660	-2.414878	1.425176
H	-3.962066	-0.684736	2.013020
H	-4.130580	1.139818	0.466285
H	-6.598943	-0.251733	-0.497565
H	-6.113857	0.005719	1.176881
H	-6.538518	-1.610548	0.623405
H	-3.454445	-2.144800	-1.476606
H	-4.989251	-1.543149	-2.087480
H	-4.967230	-2.868130	-0.930049
H	-2.630875	-2.882605	0.706776
H	0.364016	-2.706521	2.368865
H	0.700854	-2.287158	0.703578
H	-0.461576	-3.563404	1.064735
H	-1.612250	0.483507	2.001225
H	-0.102196	0.260002	1.127028
H	-0.223851	-0.243569	2.804714
H	-1.623758	3.316071	-2.121182
H	-1.339823	1.706800	-2.788220
H	0.654905	0.463229	-2.165666
H	-0.383754	4.038410	-0.046721
H	1.834674	4.034726	1.029826
H	3.481846	2.276579	0.484566
H	5.024833	-1.208647	-1.729101
H	2.211962	-0.114400	1.314337
H	6.027243	-2.861031	-0.196083
H	3.217182	-1.747514	2.827711
H	5.130149	-3.139804	2.098333

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	1.342458
O1	C14	1.425639
O2	C10	1.201803
O3	C21	1.361064
O3	C18	1.365938
C4	C8	1.509036
C4	C7	1.511293
C4	C5	1.489892
C4	C6	1.516495
C5	C9	1.483690
C5	H27	1.088168
C5	C6	1.527205
C6	H28	1.083960
C6	C10	1.477124
C7	H31	1.091470
C7	H30	1.090818
C7	H29	1.091287
C8	H32	1.085556
C8	H33	1.091319
C8	H34	1.092026
C9	C11	1.332258
C9	H35	1.085771
C11	C13	1.498062
C11	C12	1.496828
C12	H36	1.092984
C12	H37	1.092159
C12	H38	1.089221
C13	H41	1.092935
C13	H39	1.088187
C13	H40	1.093795
C14	H42	1.090252
C14	H43	1.091151
C14	C15	1.503500
C15	C16	1.390313
C15	C17	1.390672
C16	C18	1.386447
C16	H44	1.082290
C17	C19	1.386131
C17	H45	1.083038
C18	C20	1.388282
C19	C20	1.385711
C19	H46	1.081883
C20	H47	1.082479
C21	C22	1.391431
C21	C23	1.389315
C22	H48	1.082077
C22	C24	1.383650
C23	C25	1.388155
C23	H49	1.081171
C24	H50	1.082059
C24	C26	1.388768
C25	C26	1.384571
C25	H51	1.082178
C26	H52	1.081287

Total SCF energy

	Value	Units
Total Energy	-1117.84291679	Eh
Nuclear Repulsion	2337.21077351	Eh
Electronic Energy	-3455.05369030	Eh
One Electron Energy	-6163.37064557	Eh
Two Electron Energy	2708.31695527	Eh
Potential Energy	-2230.70782726	Eh
Kinetic Energy	1112.86491048	Eh
Virial Ratio	2.00447315
Dispersion correction	-0.029367293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.53691	17.23433	-0.30257
y	-10.09073	10.59877	0.50804
z	9.26949	-8.70578	0.56371
μ [Debye]			2.07654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84291679	Eh
Final Single Point Energy	-1117.87228408
Nuclear Repulsion	2337.21077351	Eh
Dispersion correction	-0.029367293	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License