Phenothrin_RS_CONF84_water

Title:	Phenothrin_RS_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409897
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_CONF84_water
O	-1.681154	0.992138	-0.600439
O	-3.834433	1.533046	-0.740858
O	3.240265	0.733715	0.290798
C	-2.551269	-1.938648	-0.817125
C	-2.518051	-1.636436	0.640395
C	-3.294236	-0.715967	-0.300712
C	-3.451673	-3.060985	-1.279072
C	-1.299330	-1.818553	-1.649734
C	-1.270010	-1.246464	1.346664
C	-2.971342	0.696013	-0.566758
C	-1.192726	-0.366856	2.348209
C	0.105847	-0.076738	3.034534
C	-2.364004	0.417974	2.851381
C	-1.312313	2.350644	-0.806367
C	0.184166	2.473271	-0.764610
C	1.006130	1.474375	-0.258789
C	0.747204	3.662660	-1.221541
C	2.383650	1.667667	-0.232610
C	2.118309	3.848214	-1.169856
C	2.949780	2.848835	-0.684674
C	2.973257	-0.606228	0.152832
C	2.547029	-1.152688	-1.051471
C	3.206677	-1.414169	1.256326
C	2.337763	-2.521884	-1.135499
C	3.002472	-2.783236	1.154821
C	2.560543	-3.341688	-0.036600
H	-3.196137	-2.235302	1.244123
H	-4.369268	-0.844187	-0.252293
H	-4.347470	-3.143018	-0.662786
H	-2.926771	-4.017016	-1.231392
H	-3.769117	-2.907696	-2.312079
H	-0.581916	-1.092782	-1.277179
H	-1.543975	-1.551889	-2.679375
H	-0.794730	-2.786523	-1.675371
H	-0.360403	-1.758662	1.039828
H	0.924429	-0.675488	2.636512
H	0.034351	-0.271627	4.107607
H	0.376377	0.977539	2.929216
H	-2.197546	1.488440	2.706312
H	-2.491878	0.271994	3.926305
H	-3.302391	0.155235	2.367704
H	-1.757222	2.979579	-0.030312
H	-1.686088	2.704302	-1.770199
H	0.585079	0.551058	0.117311
H	0.110294	4.443893	-1.618062
H	2.550213	4.774271	-1.525241
H	4.023037	2.985338	-0.655402
H	2.379309	-0.525242	-1.917698
H	3.545190	-0.974251	2.185758
H	2.002914	-2.948213	-2.072036
H	3.183921	-3.411985	2.016469
H	2.397608	-4.408405	-0.111434

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	1.422670
O1	C10	1.324164
O2	C10	1.214850
O3	C18	1.371135
O3	C21	1.373235
C4	C5	1.488892
C4	C8	1.508314
C4	C7	1.511212
C4	C6	1.521063
C5	C9	1.486102
C5	H27	1.087625
C5	C6	1.528204
C6	H28	1.083734
C6	C10	1.472660
C7	H30	1.091692
C7	H31	1.091500
C7	H29	1.090408
C8	H32	1.086381
C8	H34	1.091899
C8	H33	1.091385
C9	H35	1.088063
C9	C11	1.335206
C11	C13	1.497008
C11	C12	1.497165
C12	H37	1.092968
C12	H38	1.093517
C12	H36	1.089495
C13	H39	1.093001
C13	H40	1.092302
C13	H41	1.087909
C14	H42	1.093510
C14	H43	1.092590
C14	C15	1.502075
C15	C17	1.392998
C15	C16	1.388983
C16	C18	1.391261
C16	H44	1.082243
C17	C19	1.384569
C17	H45	1.083147
C18	C20	1.385649
C19	H46	1.081860
C19	C20	1.387625
C20	H47	1.082299
C21	C23	1.387427
C21	C22	1.389473
C22	C24	1.387642
C22	H48	1.082667
C23	H49	1.082572
C23	C25	1.387929
C24	H50	1.082119
C24	C26	1.388988
C25	H51	1.081983
C25	C26	1.388040
C26	H52	1.081681

Solvation input


CPCM Dielectric	-0.02946842Eh
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	-1117.85115188	Eh
Nuclear Repulsion	2406.40732802	Eh
Electronic Energy	-3524.25847991	Eh
One Electron Energy	-6301.87606781	Eh
Two Electron Energy	2777.61758790	Eh
Potential Energy	-2230.64921077	Eh
Kinetic Energy	1112.79805889	Eh
Virial Ratio	2.00454089
Dispersion correction	-0.032074806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.49078	11.05475	0.56397
y	-11.47928	10.56933	-0.90995
z	5.23971	-5.15998	0.07973
μ [Debye]			2.72865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85115188	Eh
Final Single Point Energy	-1117.88322669
CPCM Dielectric	-0.02946842	Eh
Nuclear Repulsion	2406.40732802	Eh
Dispersion correction	-0.032074806	Eh

Report data

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