Phenothrin_RS_CONF83_water

Title:	Phenothrin_RS_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445863
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_CONF83_water
O	-1.059846	0.065123	2.034951
O	-2.662994	1.250306	1.023982
O	3.605411	0.897579	-0.441554
C	-4.059573	-1.474935	0.479229
C	-3.071368	-1.316872	-0.622183
C	-2.623414	-1.141498	0.836296
C	-4.473703	-2.884582	0.831825
C	-5.177244	-0.479159	0.667533
C	-3.109773	-0.172976	-1.567179
C	-2.164190	0.179561	1.287500
C	-2.042819	0.345710	-2.180047
C	-2.165648	1.500898	-3.124413
C	-0.646277	-0.145118	-1.960346
C	-0.374725	1.268779	2.413958
C	0.474444	1.767864	1.279486
C	1.640447	1.077277	0.959628
C	0.103563	2.880617	0.532703
C	2.418755	1.496361	-0.109799
C	0.896443	3.296508	-0.528439
C	2.049337	2.603895	-0.862102
C	3.772281	-0.455483	-0.277422
C	4.988857	-0.884649	0.232371
C	2.801214	-1.370722	-0.664358
C	5.236288	-2.245191	0.352038
C	3.057261	-2.727091	-0.526572
C	4.271971	-3.171306	-0.020425
H	-2.696711	-2.245292	-1.045120
H	-2.044297	-1.965442	1.236116
H	-4.805834	-2.946528	1.869782
H	-3.656599	-3.594594	0.699213
H	-5.301730	-3.208703	0.198524
H	-6.052648	-0.812145	0.106664
H	-4.941109	0.526635	0.333548
H	-5.466614	-0.422696	1.718254
H	-4.083998	0.258575	-1.777613
H	-1.581721	2.353071	-2.765201
H	-3.198398	1.826482	-3.247084
H	-1.768981	1.249645	-4.111254
H	-0.200510	-0.475979	-2.901996
H	-0.584808	-0.969856	-1.252453
H	-0.011416	0.665031	-1.591616
H	0.244211	0.977920	3.261264
H	-1.076852	2.030040	2.754561
H	1.937782	0.223960	1.558250
H	-0.796562	3.427003	0.782002
H	0.610124	4.163051	-1.109662
H	2.664671	2.923119	-1.693601
H	5.737106	-0.159905	0.527054
H	1.856485	-1.037329	-1.074516
H	6.186793	-2.578625	0.747239
H	2.300485	-3.439849	-0.826797
H	4.465474	-4.230806	0.080102

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	1.338415
O1	C14	1.435906
O2	C10	1.210265
O3	C18	1.369947
O3	C21	1.373158
C4	C8	1.508714
C4	C5	1.488167
C4	C7	1.510938
C4	C6	1.516980
C5	C9	1.484247
C5	H27	1.086834
C5	C6	1.535767
C6	H28	1.083566
C6	C10	1.469581
C7	H30	1.090579
C7	H29	1.091560
C7	H31	1.091675
C8	H34	1.091301
C8	H32	1.091689
C8	H33	1.085784
C9	C11	1.335303
C9	H35	1.086109
C11	C13	1.496499
C11	C12	1.497122
C12	H37	1.089782
C12	H36	1.093711
C12	H38	1.092853
C13	H40	1.088615
C13	H39	1.093107
C13	H41	1.093321
C14	H42	1.088856
C14	C15	1.502398
C14	H43	1.090189
C15	C16	1.392402
C15	C17	1.390488
C16	H44	1.083931
C16	C18	1.387469
C17	C19	1.388397
C17	H45	1.082087
C18	C20	1.388906
C19	C20	1.385716
C19	H46	1.081987
C20	H47	1.082557
C21	C23	1.389371
C21	C22	1.387130
C22	C24	1.388026
C22	H48	1.082575
C23	C25	1.387185
C23	H49	1.082540
C24	C26	1.387921
C24	H50	1.082045
C25	C26	1.388896
C25	H51	1.082067
C26	H52	1.081707

Solvation input


CPCM Dielectric	-0.03009255Eh
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	-1117.85339670	Eh
Nuclear Repulsion	2339.46049243	Eh
Electronic Energy	-3457.31388913	Eh
One Electron Energy	-6168.89093349	Eh
Two Electron Energy	2711.57704436	Eh
Potential Energy	-2230.65825501	Eh
Kinetic Energy	1112.80485831	Eh
Virial Ratio	2.00453677
Dispersion correction	-0.028892948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.70418	20.98303	0.27885
y	-7.19466	6.02224	-1.17242
z	-7.25850	7.40809	0.14958
μ [Debye]			3.08669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8533967	Eh
Final Single Point Energy	-1117.88228965
CPCM Dielectric	-0.03009255	Eh
Nuclear Repulsion	2339.46049243	Eh
Dispersion correction	-0.028892948	Eh

Report data

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