Phenothrin_RS_CONF118_gas

Title:	Phenothrin_RS_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462012
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_CONF118_gas
O	-1.975723	2.075397	0.480118
O	-2.898407	1.031886	-1.270085
O	3.267108	1.177936	0.684222
C	-4.741894	-0.399229	0.752817
C	-3.460265	-1.153647	0.854008
C	-3.460325	0.373972	0.967747
C	-5.657661	-0.442826	1.955334
C	-5.497143	-0.337244	-0.552812
C	-2.843551	-1.843089	-0.306403
C	-2.785061	1.164698	-0.081269
C	-1.533186	-2.016320	-0.476771
C	-0.985019	-2.729839	-1.673558
C	-0.502337	-1.494248	0.475249
C	-1.150320	2.844588	-0.393844
C	0.082229	2.084310	-0.798469
C	1.124656	1.938325	0.109886
C	0.183425	1.498491	-2.054531
C	2.264946	1.229798	-0.238202
C	1.328952	0.795652	-2.397180
C	2.376221	0.657132	-1.500227
C	4.044744	0.061691	0.791229
C	5.407892	0.248399	0.968422
C	3.504542	-1.218864	0.784586
C	6.232265	-0.852812	1.143314
C	4.341541	-2.310861	0.951283
C	5.706182	-2.135833	1.130147
H	-3.284485	-1.638723	1.811197
H	-3.308282	0.761316	1.968752
H	-5.102026	-0.495132	2.892698
H	-6.309869	-1.316909	1.910248
H	-6.292224	0.444239	1.995362
H	-6.172034	-1.192922	-0.621291
H	-4.855589	-0.338491	-1.427840
H	-6.108600	0.565572	-0.595472
H	-3.518580	-2.239315	-1.057925
H	-1.772763	-3.078675	-2.339942
H	-0.383055	-3.593695	-1.380278
H	-0.328067	-2.068024	-2.243733
H	-0.926772	-0.959204	1.322146
H	0.174049	-0.808682	-0.041420
H	0.109994	-2.311115	0.868171
H	-0.880105	3.727659	0.185358
H	-1.711272	3.172237	-1.270461
H	1.060598	2.379732	1.097444
H	-0.634092	1.584870	-2.756740
H	1.412719	0.350850	-3.380082
H	3.268753	0.114836	-1.784026
H	5.812240	1.252012	0.974256
H	2.439566	-1.364009	0.657285
H	7.294638	-0.703372	1.283884
H	3.918677	-3.306841	0.946317
H	6.352987	-2.992387	1.262464

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	1.341475
O1	C14	1.427149
O2	C10	1.201570
O3	C21	1.364614
O3	C18	1.363042
C4	C5	1.490624
C4	C7	1.512143
C4	C6	1.512102
C4	C8	1.509606
C5	H27	1.087386
C5	C9	1.483988
C5	C6	1.531847
C6	C10	1.477046
C6	H28	1.084050
C7	H29	1.090925
C7	H30	1.091526
C7	H31	1.091401
C8	H33	1.085019
C8	H34	1.091227
C8	H32	1.091949
C9	H35	1.085101
C9	C11	1.332701
C11	C13	1.497181
C11	C12	1.497296
C12	H36	1.089172
C12	H37	1.092987
C12	H38	1.093016
C13	H40	1.092907
C13	H41	1.093896
C13	H39	1.087958
C14	H43	1.091090
C14	H42	1.090094
C14	C15	1.503636
C15	C17	1.389646
C15	C16	1.390350
C16	C18	1.386880
C16	H44	1.083612
C17	C19	1.386947
C17	H45	1.081153
C18	C20	1.390336
C19	H46	1.082110
C19	C20	1.385816
C20	H47	1.082239
C21	C22	1.387238
C21	C23	1.389850
C22	H48	1.082021
C22	C24	1.386666
C23	H49	1.082334
C23	C25	1.385934
C24	H50	1.082002
C24	C26	1.386751
C25	H51	1.082042
C25	C26	1.387398
C26	H52	1.081457

Total SCF energy

	Value	Units
Total Energy	-1117.84386451	Eh
Nuclear Repulsion	2312.15682978	Eh
Electronic Energy	-3430.00069429	Eh
One Electron Energy	-6113.14483322	Eh
Two Electron Energy	2683.14413893	Eh
Potential Energy	-2230.70612552	Eh
Kinetic Energy	1112.86226101	Eh
Virial Ratio	2.00447639
Dispersion correction	-0.028741100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.70025	18.93321	0.23296
y	-13.53298	13.24895	-0.28403
z	0.01225	0.26448	0.27673
μ [Debye]			1.16902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84386451	Eh
Final Single Point Energy	-1117.87260561
Nuclear Repulsion	2312.15682978	Eh
Dispersion correction	-0.028741100	Eh

Report data

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