Phenothrin_RR_CONF71_gas

Title:	Phenothrin_RR_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410706
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_CONF71_gas
O	0.312429	-2.165694	-0.339104
O	-0.631921	-3.524852	-1.841226
O	2.813008	2.172492	0.036531
C	-2.554403	-2.262528	0.909965
C	-2.152483	-0.927238	0.376733
C	-2.032761	-2.149198	-0.511093
C	-4.022593	-2.594667	1.031906
C	-1.711241	-2.900975	1.987111
C	-3.131786	0.144014	0.062600
C	-0.738123	-2.702556	-0.971960
C	-2.958171	1.074351	-0.877932
C	-3.965249	2.160020	-1.103426
C	-1.753782	1.127627	-1.765188
C	1.618500	-2.519208	-0.775105
C	2.564285	-1.472870	-0.260815
C	2.221824	-0.128378	-0.352605
C	3.792644	-1.832059	0.276694
C	3.092592	0.841497	0.119345
C	4.671125	-0.852434	0.717301
C	4.324479	0.485790	0.653067
C	1.551724	2.641723	0.256927
C	1.170243	3.763976	-0.465796
C	0.689561	2.086541	1.196870
C	-0.070593	4.338578	-0.237356
C	-0.555170	2.661619	1.401611
C	-0.940330	3.791012	0.694161
H	-1.201492	-0.562919	0.757005
H	-2.795077	-2.261471	-1.273962
H	-4.174240	-3.674579	0.995924
H	-4.617501	-2.152060	0.233139
H	-4.423284	-2.236593	1.982683
H	-2.085766	-2.609430	2.970195
H	-0.665207	-2.606868	1.936211
H	-1.759257	-3.989996	1.927443
H	-4.028792	0.187395	0.674107
H	-3.507323	3.144557	-0.978001
H	-4.808287	2.088774	-0.417118
H	-4.356987	2.127548	-2.123081
H	-1.173191	2.032294	-1.567159
H	-2.047474	1.165066	-2.817107
H	-1.093893	0.273028	-1.632765
H	1.650274	-2.567853	-1.866915
H	1.890002	-3.509823	-0.400561
H	1.272037	0.163457	-0.782646
H	4.064137	-2.877165	0.357937
H	5.628589	-1.135305	1.133872
H	4.995463	1.254967	1.011452
H	1.851787	4.185574	-1.192803
H	0.983964	1.217540	1.770745
H	-0.358056	5.218844	-0.797282
H	-1.227254	2.222224	2.126356
H	-1.910635	4.236426	0.866701

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	1.338801
O1	C14	1.421580
O2	C10	1.201280
O3	C21	1.363668
O3	C18	1.362561
C4	C7	1.510221
C4	C8	1.509563
C4	C5	1.492942
C4	C6	1.518012
C5	H27	1.087069
C5	C6	1.515175
C5	C9	1.485023
C6	C10	1.481449
C6	H28	1.084297
C7	H31	1.092130
C7	H29	1.091101
C7	H30	1.089883
C8	H32	1.091660
C8	H34	1.091711
C8	H33	1.087785
C9	H35	1.086482
C9	C11	1.334267
C11	C13	1.496868
C11	C12	1.497909
C12	H36	1.093042
C12	H38	1.092799
C12	H37	1.089407
C13	H39	1.093034
C13	H41	1.087809
C13	H40	1.092790
C14	C15	1.501275
C14	H42	1.093355
C14	H43	1.093304
C15	C17	1.388092
C15	C16	1.390454
C16	H44	1.082681
C16	C18	1.386229
C17	H45	1.082846
C17	C19	1.387634
C18	C20	1.388860
C19	H46	1.081797
C19	C20	1.383883
C20	H47	1.081801
C21	C23	1.391059
C21	C22	1.388275
C22	H48	1.082029
C22	C24	1.386372
C23	H49	1.082205
C23	C25	1.386358
C24	H50	1.082137
C24	C26	1.387081
C25	C26	1.387214
C25	H51	1.081675
C26	H52	1.081506

Total SCF energy

	Value	Units
Total Energy	-1117.84427806	Eh
Nuclear Repulsion	2360.75802711	Eh
Electronic Energy	-3478.60230517	Eh
One Electron Energy	-6209.72812537	Eh
Two Electron Energy	2731.12582020	Eh
Potential Energy	-2230.69869610	Eh
Kinetic Energy	1112.85441804	Eh
Virial Ratio	2.00448384
Dispersion correction	-0.030107401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.74009	22.60312	-0.13697
y	-0.70447	1.25735	0.55287
z	2.89284	-2.21316	0.67968
μ [Debye]			2.25403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84427806	Eh
Final Single Point Energy	-1117.87438546
Nuclear Repulsion	2360.75802711	Eh
Dispersion correction	-0.030107401	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License