Phenothrin_RS_CONF176_gas

Title:	Phenothrin_RS_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417150
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_RS_CONF176_gas
O	-1.895591	0.105648	-1.229464
O	-2.985785	2.054764	-1.221135
O	3.079221	0.621361	0.858674
C	-4.372363	-1.135445	0.039445
C	-3.520815	-0.688826	1.179854
C	-3.868238	0.294259	0.065686
C	-5.854506	-1.286659	0.297663
C	-3.852199	-2.144474	-0.955536
C	-2.162791	-1.233766	1.431989
C	-2.886659	0.912755	-0.851288
C	-1.160111	-0.573673	2.011729
C	0.130567	-1.257950	2.344662
C	-1.228484	0.875486	2.382204
C	-0.869971	0.660760	-2.053236
C	0.164057	1.383386	-1.235806
C	1.163658	0.652810	-0.603615
C	0.117964	2.764168	-1.077298
C	2.115088	1.301513	0.171654
C	1.068654	3.401515	-0.295215
C	2.072936	2.679000	0.328976
C	3.718413	-0.433586	0.275478
C	3.994253	-1.532088	1.076756
C	4.135452	-0.406566	-1.049605
C	4.693924	-2.606176	0.548968
C	4.826189	-1.491704	-1.566127
C	5.108925	-2.594602	-0.773796
H	-4.069763	-0.466496	2.092586
H	-4.619953	1.027752	0.333770
H	-6.429391	-1.149334	-0.619961
H	-6.218034	-0.561613	1.026957
H	-6.077650	-2.282766	0.684857
H	-4.301462	-1.983251	-1.936903
H	-4.130514	-3.149343	-0.631504
H	-2.773789	-2.123289	-1.076155
H	-2.011444	-2.279879	1.182596
H	0.270924	-1.308336	3.427825
H	0.985477	-0.707261	1.949979
H	0.170871	-2.274778	1.955696
H	-2.205736	1.317685	2.199595
H	-0.493352	1.447684	1.809387
H	-0.984060	1.021240	3.437276
H	-1.296688	1.316702	-2.813338
H	-0.424930	-0.197615	-2.555864
H	1.193364	-0.425345	-0.711324
H	-0.667810	3.334168	-1.552911
H	1.031681	4.475765	-0.172423
H	2.820161	3.171263	0.937211
H	3.664806	-1.535853	2.107521
H	3.927693	0.453889	-1.672290
H	4.908872	-3.459890	1.177907
H	5.152885	-1.467952	-2.597358
H	5.650954	-3.435975	-1.183553

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	1.332912
O1	C14	1.427812
O2	C10	1.204490
O3	C21	1.364404
O3	C18	1.365341
C4	C7	1.512048
C4	C8	1.509535
C4	C5	1.491689
C4	C6	1.516207
C5	H27	1.088051
C5	C9	1.484844
C5	C6	1.525952
C6	H28	1.083954
C6	C10	1.478809
C7	H31	1.091761
C7	H30	1.090740
C7	H29	1.091506
C8	H33	1.091887
C8	H34	1.085341
C8	H32	1.091289
C9	C11	1.333112
C9	H35	1.086027
C11	C13	1.497327
C11	C12	1.498309
C12	H36	1.093381
C12	H38	1.089430
C12	H37	1.090827
C13	H40	1.093594
C13	H41	1.092778
C13	H39	1.088075
C14	H43	1.089727
C14	H42	1.090918
C14	C15	1.503195
C15	C17	1.390614
C15	C16	1.390183
C16	H44	1.083929
C16	C18	1.388192
C17	C19	1.386245
C17	H45	1.080994
C18	C20	1.387082
C19	H46	1.081877
C19	C20	1.385722
C20	H47	1.081951
C21	C23	1.389423
C21	C22	1.387386
C22	C24	1.386277
C22	H48	1.082140
C23	H49	1.082258
C23	C25	1.386159
C24	H50	1.081940
C24	C26	1.386385
C25	C26	1.387124
C25	H51	1.082004
C26	H52	1.081483

Total SCF energy

	Value	Units
Total Energy	-1117.84097133	Eh
Nuclear Repulsion	2345.58351833	Eh
Electronic Energy	-3463.42448965	Eh
One Electron Energy	-6179.89413990	Eh
Two Electron Energy	2716.46965025	Eh
Potential Energy	-2230.70793142	Eh
Kinetic Energy	1112.86696010	Eh
Virial Ratio	2.00446955
Dispersion correction	-0.029812761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.66658	15.96032	0.29374
y	-10.75955	9.97996	-0.77959
z	6.23532	-6.29130	-0.05598
μ [Debye]			2.12233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84097133	Eh
Final Single Point Energy	-1117.87078409
Nuclear Repulsion	2345.58351833	Eh
Dispersion correction	-0.029812761	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License