Phenothrin_RS_CONF176_water

Title:	Phenothrin_RS_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462360
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_CONF176_water
O	-1.890139	0.137489	-1.222678
O	-3.025084	2.058973	-1.228863
O	3.077293	0.644295	0.854152
C	-4.360664	-1.145757	0.038295
C	-3.502477	-0.705313	1.172618
C	-3.864200	0.290732	0.071129
C	-5.840060	-1.298018	0.305935
C	-3.850240	-2.140371	-0.974968
C	-2.137567	-1.242881	1.404956
C	-2.895745	0.913402	-0.845934
C	-1.144566	-0.589706	2.013324
C	0.159592	-1.261973	2.317620
C	-1.237450	0.843239	2.436704
C	-0.866909	0.688275	-2.068433
C	0.167121	1.411070	-1.253425
C	1.156942	0.674979	-0.609883
C	0.133256	2.794597	-1.106070
C	2.108043	1.325379	0.164290
C	1.080364	3.430875	-0.317306
C	2.074251	2.703500	0.319454
C	3.701851	-0.433735	0.279773
C	3.992603	-1.509784	1.106582
C	4.091105	-0.437168	-1.054176
C	4.686271	-2.596653	0.592630
C	4.772307	-1.536442	-1.556777
C	5.074172	-2.618229	-0.739904
H	-4.043474	-0.479789	2.088624
H	-4.619845	1.012417	0.358627
H	-6.420160	-1.160922	-0.608565
H	-6.197438	-0.574314	1.039374
H	-6.057668	-2.296197	0.690975
H	-4.297005	-1.956627	-1.953632
H	-4.142576	-3.146473	-0.668269
H	-2.770828	-2.142682	-1.095248
H	-1.968151	-2.274984	1.110506
H	0.303226	-1.353922	3.397719
H	1.002407	-0.675874	1.948136
H	0.222178	-2.260244	1.884858
H	-2.220463	1.279516	2.268364
H	-0.504830	1.448088	1.893054
H	-0.997208	0.953359	3.497119
H	-1.298739	1.333728	-2.832956
H	-0.429300	-0.176357	-2.564135
H	1.180764	-0.403319	-0.719223
H	-0.626214	3.376561	-1.610250
H	1.052229	4.506326	-0.202546
H	2.819768	3.199174	0.927936
H	3.683499	-1.492645	2.144218
H	3.872713	0.404799	-1.698707
H	4.917802	-3.432258	1.239949
H	5.073473	-1.540311	-2.596169
H	5.610395	-3.468908	-1.138496

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	1.324847
O1	C14	1.437243
O2	C10	1.214782
O3	C21	1.371908
O3	C18	1.370850
C4	C7	1.511101
C4	C8	1.508805
C4	C5	1.489015
C4	C6	1.520216
C5	H27	1.087477
C5	C9	1.485241
C5	C6	1.528472
C6	H28	1.083736
C6	C10	1.471947
C7	H31	1.091774
C7	H30	1.090596
C7	H29	1.091614
C8	H33	1.091680
C8	H34	1.086095
C8	H32	1.091395
C9	C11	1.335215
C9	H35	1.086572
C11	C13	1.497067
C11	C12	1.498455
C12	H36	1.093480
C12	H38	1.089837
C12	H37	1.091040
C13	H40	1.094591
C13	H41	1.092851
C13	H39	1.088573
C14	H43	1.088490
C14	H42	1.089762
C14	C15	1.501962
C15	C16	1.391302
C15	C17	1.391764
C16	H44	1.084089
C16	C18	1.388149
C17	C19	1.387088
C17	H45	1.081515
C18	C20	1.387240
C19	H46	1.081922
C19	C20	1.386488
C20	H47	1.082469
C21	C23	1.389586
C21	C22	1.387815
C22	C24	1.388022
C22	H48	1.082833
C23	H49	1.082600
C23	C25	1.387461
C24	H50	1.082065
C24	C26	1.388013
C25	H51	1.082151
C25	C26	1.388765
C26	H52	1.081696

Solvation input


CPCM Dielectric	-0.02980725Eh
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	-1117.85028653	Eh
Nuclear Repulsion	2343.09958503	Eh
Electronic Energy	-3460.94987156	Eh
One Electron Energy	-6175.89793108	Eh
Two Electron Energy	2714.94805952	Eh
Potential Energy	-2230.65808203	Eh
Kinetic Energy	1112.80779550	Eh
Virial Ratio	2.00453132
Dispersion correction	-0.029701205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.53509	15.95778	0.42269
y	-10.90972	9.54944	-1.36028
z	6.24037	-6.30743	-0.06706
μ [Debye]			3.62465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85028653	Eh
Final Single Point Energy	-1117.87998773
CPCM Dielectric	-0.02980725	Eh
Nuclear Repulsion	2343.09958503	Eh
Dispersion correction	-0.029701205	Eh

Report data

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