Phenothrin_RS_CONF1158_octanol

Title:	Phenothrin_RS_CONF1158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406080
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_CONF1158_octanol
O	-0.851525	0.566400	0.284363
O	-1.744177	-0.522623	2.015454
O	4.565023	1.103270	-1.486311
C	-3.742255	-1.516694	-0.222220
C	-4.417968	-0.429396	0.545785
C	-3.006265	-0.206332	-0.002328
C	-4.207617	-1.749710	-1.640202
C	-3.284635	-2.783537	0.456899
C	-4.725201	-0.538791	1.988650
C	-1.840048	-0.094087	0.889133
C	-5.415275	0.353819	2.705784
C	-5.729449	0.101669	4.149766
C	-5.921462	1.660518	2.177042
C	0.351734	0.789252	1.030423
C	1.296723	1.531284	0.133681
C	2.483837	0.930009	-0.265538
C	0.993350	2.820303	-0.296032
C	3.363803	1.617590	-1.094933
C	1.878208	3.495769	-1.121400
C	3.063294	2.900830	-1.528726
C	4.731208	-0.255322	-1.568903
C	3.909544	-1.030577	-2.377594
C	5.780663	-0.826091	-0.865841
C	4.145091	-2.394012	-2.471048
C	6.011557	-2.190844	-0.976056
C	5.193944	-2.979321	-1.772766
H	-5.151385	0.130696	-0.025457
H	-2.946566	0.432089	-0.876372
H	-3.408760	-2.176505	-2.250246
H	-4.533784	-0.825921	-2.119787
H	-5.047770	-2.447187	-1.659151
H	-2.932505	-2.646282	1.475608
H	-2.471630	-3.241860	-0.109738
H	-4.105646	-3.502555	0.488361
H	-4.402029	-1.441639	2.494861
H	-5.304332	0.882020	4.786964
H	-5.345800	-0.858540	4.494740
H	-6.808563	0.115695	4.326096
H	-5.672827	1.837627	1.132456
H	-5.507755	2.490396	2.756233
H	-7.007643	1.728556	2.279782
H	0.784212	-0.161704	1.347643
H	0.126859	1.373524	1.926283
H	2.715477	-0.070134	0.080691
H	0.073122	3.298008	0.017042
H	1.646149	4.497962	-1.457859
H	3.753786	3.428800	-2.174490
H	3.096780	-0.576832	-2.931493
H	6.412952	-0.207219	-0.241492
H	3.506752	-3.000612	-3.100447
H	6.832060	-2.637023	-0.429038
H	5.373676	-4.043402	-1.852637

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	1.433213
O1	C10	1.333854
O2	C10	1.208898
O3	C18	1.364050
O3	C21	1.371208
C4	C5	1.492862
C4	C8	1.508479
C4	C7	1.510474
C4	C6	1.518908
C5	C6	1.530716
C5	H27	1.085321
C5	C9	1.479263
C6	H28	1.084019
C6	C10	1.472197
C7	H30	1.090767
C7	H31	1.092104
C7	H29	1.092007
C8	H34	1.091804
C8	H32	1.086555
C8	H33	1.091840
C9	H35	1.084354
C9	C11	1.336875
C11	C12	1.499123
C11	C13	1.497750
C12	H38	1.093515
C12	H36	1.093478
C12	H37	1.090044
C13	H41	1.093149
C13	H39	1.088277
C13	H40	1.093304
C14	C15	1.499254
C14	H43	1.092935
C14	H42	1.091780
C15	C17	1.392213
C15	C16	1.389297
C16	H44	1.083429
C16	C18	1.391044
C17	H45	1.083068
C17	C19	1.385807
C18	C20	1.387511
C19	H46	1.082334
C19	C20	1.387190
C20	H47	1.082840
C21	C23	1.386156
C21	C22	1.389292
C22	C24	1.386784
C22	H48	1.083178
C23	C25	1.388528
C23	H49	1.082868
C24	C26	1.389344
C24	H50	1.082397
C25	H51	1.082372
C25	C26	1.387420
C26	H52	1.082105

Solvation input


CPCM Dielectric	-0.02643424Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86781124	Eh
Nuclear Repulsion	2159.52347461	Eh
Electronic Energy	-3277.39128585	Eh
One Electron Energy	-5808.67488990	Eh
Two Electron Energy	2531.28360404	Eh
Potential Energy	-2230.66839534	Eh
Kinetic Energy	1112.80058410	Eh
Virial Ratio	2.00455358
Dispersion correction	-0.022330894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.45854	33.98775	-0.47079
y	-7.21305	7.17795	-0.03510
z	8.15706	-8.95687	-0.79981
μ [Debye]			2.36070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86781124	Eh
Final Single Point Energy	-1117.89014214
CPCM Dielectric	-0.02643424	Eh
Nuclear Repulsion	2159.52347461	Eh
Dispersion correction	-0.022330894	Eh

Report data

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