Phenothrin_RR_CONF86_gas

Title:	Phenothrin_RR_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461669
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_RR_CONF86_gas
O	0.055071	-2.097024	-0.247151
O	0.346985	-1.768995	1.942669
O	3.378254	1.701907	-0.761805
C	-2.123372	0.080738	-0.037864
C	-2.739217	-1.286561	-0.035057
C	-1.642293	-0.965176	0.952327
C	-2.907653	1.222511	0.563503
C	-1.295034	0.508572	-1.223925
C	-4.116164	-1.536851	0.458619
C	-0.321129	-1.631895	0.954843
C	-5.201979	-1.613285	-0.311928
C	-6.554568	-1.891838	0.269705
C	-5.171844	-1.433950	-1.799310
C	1.320630	-2.736391	-0.318884
C	2.483054	-1.793002	-0.163245
C	2.377248	-0.465869	-0.548839
C	3.692331	-2.265652	0.332411
C	3.460942	0.387925	-0.400281
C	4.781434	-1.415830	0.436390
C	4.672157	-0.079463	0.083974
C	2.273441	2.419108	-0.406717
C	1.799959	3.351278	-1.319527
C	1.657961	2.271961	0.831949
C	0.712375	4.144762	-0.987746
C	0.568728	3.069290	1.147391
C	0.088611	4.006114	0.243019
H	-2.424916	-1.916104	-0.861868
H	-1.969713	-0.785412	1.970952
H	-2.236535	2.033851	0.848809
H	-3.474173	0.925596	1.445101
H	-3.620642	1.617876	-0.162458
H	-0.536654	1.237656	-0.931333
H	-1.941070	0.994679	-1.958003
H	-0.804702	-0.322604	-1.724490
H	-4.236035	-1.672430	1.529636
H	-7.252938	-1.081606	0.046420
H	-6.518018	-2.015437	1.351057
H	-6.986653	-2.800521	-0.156397
H	-5.851198	-0.634212	-2.104095
H	-5.513365	-2.339114	-2.307770
H	-4.182626	-1.187978	-2.180192
H	1.339081	-3.194919	-1.309144
H	1.389722	-3.538062	0.420512
H	1.448571	-0.082795	-0.950685
H	3.781049	-3.297205	0.649931
H	5.719706	-1.789232	0.824580
H	5.509303	0.597676	0.188512
H	2.289053	3.452027	-2.279466
H	2.020039	1.542574	1.545145
H	0.347850	4.870987	-1.702210
H	0.094213	2.954247	2.113181
H	-0.761288	4.624824	0.497464

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	C14	1.419710
O1	C10	1.342632
O2	C10	1.200405
O3	C18	1.365315
O3	C21	1.364213
C4	C6	1.518503
C4	C7	1.510094
C4	C8	1.508617
C4	C5	1.499593
C5	C6	1.510450
C5	C9	1.484030
C5	H27	1.085691
C6	H28	1.084950
C6	C10	1.479863
C7	H29	1.090904
C7	H30	1.089182
C7	H31	1.091644
C8	H32	1.091931
C8	H34	1.087127
C8	H33	1.092032
C9	H35	1.086199
C9	C11	1.333634
C11	C13	1.498457
C11	C12	1.498461
C12	H36	1.092727
C12	H37	1.089006
C12	H38	1.092687
C13	H41	1.088175
C13	H40	1.092927
C13	H39	1.092702
C14	H42	1.091423
C14	C15	1.505136
C14	H43	1.092775
C15	C17	1.389757
C15	C16	1.386059
C16	C18	1.387597
C16	H44	1.081974
C17	H45	1.082955
C17	C19	1.385335
C18	C20	1.385639
C19	H46	1.081885
C19	C20	1.386368
C20	H47	1.081785
C21	C22	1.387929
C21	C23	1.390957
C22	C24	1.386555
C22	H48	1.082056
C23	C25	1.386242
C23	H49	1.082476
C24	H50	1.082007
C24	C26	1.386754
C25	C26	1.387819
C25	H51	1.082197
C26	H52	1.081607

Total SCF energy

	Value	Units
Total Energy	-1117.84421784	Eh
Nuclear Repulsion	2329.06015260	Eh
Electronic Energy	-3446.90437044	Eh
One Electron Energy	-6146.71242445	Eh
Two Electron Energy	2699.80805401	Eh
Potential Energy	-2230.70848081	Eh
Kinetic Energy	1112.86426297	Eh
Virial Ratio	2.00447490
Dispersion correction	-0.028973117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.16298	31.38753	-0.77545
y	-1.15006	1.11269	-0.03737
z	-4.46675	3.80470	-0.66205
μ [Debye]			2.59343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84421784	Eh
Final Single Point Energy	-1117.87319096
Nuclear Repulsion	2329.0601526	Eh
Dispersion correction	-0.028973117	Eh

Report data

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