Phenothrin_RS_CONF187_water

Title:	Phenothrin_RS_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410001
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_CONF187_water
O	-1.908462	1.953535	-0.745621
O	-3.018856	0.159354	-1.483353
O	2.994696	0.635902	0.627946
C	-4.954487	0.606333	0.902474
C	-3.807259	-0.150238	1.472586
C	-3.551285	1.121472	0.648789
C	-5.757102	1.452311	1.864116
C	-5.800560	0.027994	-0.205214
C	-3.404046	-1.489580	0.977519
C	-2.840635	1.000070	-0.631510
C	-2.167115	-1.986972	1.052310
C	-1.844267	-3.356933	0.541846
C	-1.006306	-1.231613	1.619675
C	-0.986497	1.865699	-1.842044
C	0.088230	0.859346	-1.543292
C	1.084803	1.187205	-0.628430
C	0.094792	-0.395650	-2.141341
C	2.069836	0.264839	-0.314334
C	1.084562	-1.313670	-1.815901
C	2.073644	-0.996554	-0.898461
C	4.307979	0.267331	0.468906
C	4.998946	-0.125219	1.606060
C	4.947062	0.336204	-0.762906
C	6.344267	-0.452543	1.507573
C	6.288876	-0.005322	-0.848265
C	6.992989	-0.401242	0.281554
H	-3.622592	0.018142	2.529940
H	-3.263412	1.990242	1.229512
H	-5.133402	1.875888	2.651948
H	-6.533696	0.852191	2.341963
H	-6.247113	2.277865	1.345034
H	-5.279310	-0.675524	-0.846419
H	-6.198383	0.823678	-0.837165
H	-6.651782	-0.496987	0.230608
H	-4.181023	-2.107692	0.537282
H	-1.065181	-3.308728	-0.223981
H	-2.713547	-3.850717	0.109167
H	-1.453697	-3.994488	1.338490
H	-1.262710	-0.228379	1.955124
H	-0.207070	-1.144719	0.878834
H	-0.575767	-1.769696	2.468403
H	-0.565614	2.865132	-1.927927
H	-1.503976	1.636970	-2.773340
H	1.101041	2.166419	-0.163621
H	-0.666714	-0.657493	-2.863846
H	1.084732	-2.292484	-2.277059
H	2.833578	-1.724837	-0.645469
H	4.488131	-0.171229	2.559380
H	4.412468	0.655274	-1.648771
H	6.882011	-0.758481	2.395120
H	6.786807	0.045746	-1.807408
H	8.039357	-0.665121	0.206315

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	1.435228
O1	C10	1.338306
O2	C10	1.210042
O3	C21	1.373263
O3	C18	1.371476
C4	C8	1.509069
C4	C7	1.511498
C4	C6	1.516146
C4	C5	1.487804
C5	C9	1.483748
C5	H27	1.086486
C5	C6	1.536688
C6	C10	1.469329
C6	H28	1.083915
C7	H29	1.090458
C7	H31	1.091374
C7	H30	1.091595
C8	H33	1.091210
C8	H32	1.085257
C8	H34	1.090928
C9	C11	1.335287
C9	H35	1.086077
C11	C13	1.496646
C11	C12	1.497197
C12	H37	1.089349
C12	H36	1.093522
C12	H38	1.092549
C13	H39	1.088461
C13	H40	1.093240
C13	H41	1.093269
C14	C15	1.502344
C14	H42	1.087835
C14	H43	1.089685
C15	C16	1.391985
C15	C17	1.390223
C16	H44	1.084053
C16	C18	1.385534
C17	H45	1.081881
C17	C19	1.388638
C18	C20	1.390083
C19	H46	1.082009
C19	C20	1.385836
C20	H47	1.082544
C21	C22	1.387318
C21	C23	1.389436
C22	H48	1.082528
C22	C24	1.388067
C23	C25	1.387224
C23	H49	1.082753
C24	C26	1.388018
C24	H50	1.081899
C25	H51	1.081896
C25	C26	1.388891
C26	H52	1.081748

Solvation input


CPCM Dielectric	-0.02996086Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85279598	Eh
Nuclear Repulsion	2278.32485543	Eh
Electronic Energy	-3396.17765142	Eh
One Electron Energy	-6046.97871098	Eh
Two Electron Energy	2650.80105956	Eh
Potential Energy	-2230.66655690	Eh
Kinetic Energy	1112.81376091	Eh
Virial Ratio	2.00452819
Dispersion correction	-0.027553064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.09429	20.78341	0.68912
y	-8.08080	8.23009	0.14929
z	6.53261	-6.17533	0.35728
μ [Debye]			2.00918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85279598	Eh
Final Single Point Energy	-1117.88034905
CPCM Dielectric	-0.02996086	Eh
Nuclear Repulsion	2278.32485543	Eh
Dispersion correction	-0.027553064	Eh

Report data

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