Phenothrin_RS_CONF1195_water

Title:	Phenothrin_RS_CONF1195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462344
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_CONF1195_water
O	-2.324654	1.895477	-1.138864
O	-1.943293	0.214475	-2.566549
O	2.920835	0.483589	-1.250444
C	-2.880805	-1.534940	-0.180049
C	-2.987504	-0.399203	0.813720
C	-3.302566	-0.172342	-0.643003
C	-3.943002	-2.603727	-0.133615
C	-1.509654	-2.060454	-0.527637
C	-1.795305	0.189457	1.481261
C	-2.440837	0.635247	-1.548536
C	-1.139647	-0.381913	2.496142
C	0.017135	0.302305	3.158477
C	-1.488674	-1.724384	3.058978
C	-1.373538	2.759504	-1.791570
C	-0.043931	2.610270	-1.111399
C	0.861057	1.636490	-1.527011
C	0.250182	3.381276	0.008306
C	2.031476	1.441108	-0.814254
C	1.432025	3.181519	0.708083
C	2.328638	2.203965	0.305640
C	3.059272	-0.655676	-0.500444
C	4.220180	-1.393109	-0.700971
C	2.093056	-1.091849	0.398058
C	4.411163	-2.571299	0.004113
C	2.300903	-2.273517	1.098197
C	3.456517	-3.017482	0.909877
H	-3.874384	-0.439093	1.441701
H	-4.355808	-0.046435	-0.884325
H	-4.916944	-2.194201	0.138044
H	-3.687827	-3.371805	0.599781
H	-4.048888	-3.095385	-1.102893
H	-1.195010	-2.796306	0.215579
H	-0.743901	-1.287083	-0.556842
H	-1.517024	-2.559429	-1.498397
H	-1.462667	1.170291	1.157101
H	-0.195705	0.494887	4.213433
H	0.259515	1.253384	2.683952
H	0.911542	-0.325462	3.134088
H	-2.342681	-2.188746	2.568606
H	-1.713945	-1.648105	4.126010
H	-0.638983	-2.407283	2.974494
H	-1.767235	3.765684	-1.661484
H	-1.318118	2.548303	-2.858785
H	0.657319	1.026130	-2.397607
H	-0.448427	4.141232	0.335736
H	1.656125	3.788523	1.575093
H	3.248523	2.038635	0.852488
H	4.966340	-1.044236	-1.403809
H	1.181028	-0.530661	0.557122
H	5.317906	-3.140768	-0.152888
H	1.542494	-2.610320	1.794391
H	3.612067	-3.935468	1.460620

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	1.330229
O1	C14	1.441246
O2	C10	1.208697
O3	C18	1.377702
O3	C21	1.370981
C4	C7	1.507556
C4	C8	1.508986
C4	C6	1.499627
C4	C5	1.512898
C5	H27	1.087432
C5	C9	1.487774
C5	C6	1.507572
C6	H28	1.087845
C6	C10	1.488209
C7	H29	1.090905
C7	H31	1.091989
C7	H30	1.092212
C8	H34	1.091515
C8	H33	1.088730
C8	H32	1.092176
C9	H35	1.085248
C9	C11	1.336538
C11	C13	1.496941
C11	C12	1.498328
C12	H37	1.090171
C12	H36	1.093307
C12	H38	1.093001
C13	H41	1.093372
C13	H39	1.088772
C13	H40	1.093217
C14	H42	1.088264
C14	H43	1.089323
C14	C15	1.500919
C15	C16	1.392833
C15	C17	1.390932
C16	C18	1.384224
C16	H44	1.082583
C17	H45	1.082958
C17	C19	1.387928
C18	C20	1.387234
C19	C20	1.386177
C19	H46	1.081841
C20	H47	1.082850
C21	C23	1.389650
C21	C22	1.389865
C22	C24	1.386272
C22	H48	1.082797
C23	H49	1.082603
C23	C25	1.389149
C24	H50	1.082186
C24	C26	1.389545
C25	C26	1.387225
C25	H51	1.083193
C26	H52	1.081763

Solvation input


CPCM Dielectric	-0.02997639Eh
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	-1117.84760602	Eh
Nuclear Repulsion	2405.92415008	Eh
Electronic Energy	-3523.77175610	Eh
One Electron Energy	-6301.42457079	Eh
Two Electron Energy	2777.65281469	Eh
Potential Energy	-2230.64584953	Eh
Kinetic Energy	1112.79824351	Eh
Virial Ratio	2.00453754
Dispersion correction	-0.032819312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.93344	10.50405	-0.42939
y	-13.19052	13.59055	0.40003
z	16.32359	-14.57680	1.74679
μ [Debye]			4.68387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84760602	Eh
Final Single Point Energy	-1117.88042533
CPCM Dielectric	-0.02997639	Eh
Nuclear Repulsion	2405.92415008	Eh
Dispersion correction	-0.032819312	Eh

Report data

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