Phenothrin_RS_CONF147_water

Title:	Phenothrin_RS_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410010
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_CONF147_water
O	-2.018933	2.294637	-0.170179
O	-2.921884	0.767201	-1.526308
O	2.570301	0.191423	0.779517
C	-4.798907	0.002560	0.814446
C	-3.500767	-0.632316	1.177911
C	-3.552469	0.858017	0.788075
C	-5.737320	0.322349	1.955887
C	-5.539109	-0.383327	-0.442998
C	-2.815028	-1.627013	0.321124
C	-2.841635	1.271899	-0.429531
C	-1.548467	-2.012743	0.502388
C	-0.917521	-3.058160	-0.362944
C	-0.679978	-1.449280	1.589744
C	-1.085847	2.672030	-1.191669
C	-0.000839	1.641421	-1.330923
C	0.843201	1.396174	-0.252348
C	0.160175	0.916193	-2.504901
C	1.825090	0.422856	-0.346715
C	1.150523	-0.053013	-2.590425
C	1.981347	-0.317867	-1.512607
C	3.895784	-0.146836	0.678734
C	4.369656	-1.104129	1.564344
C	4.753868	0.478005	-0.217942
C	5.716608	-1.437660	1.552398
C	6.095489	0.124084	-0.227696
C	6.583561	-0.831978	0.653598
H	-3.328337	-0.759134	2.242837
H	-3.439779	1.545545	1.617881
H	-5.198022	0.599522	2.862486
H	-6.360920	-0.542052	2.191450
H	-6.399914	1.149637	1.695188
H	-6.137330	0.454672	-0.804453
H	-6.226751	-1.200183	-0.216139
H	-4.903367	-0.710695	-1.259681
H	-3.386489	-2.085348	-0.479328
H	-0.058763	-2.647397	-0.901149
H	-1.614594	-3.464531	-1.095493
H	-0.535607	-3.887283	0.238480
H	-0.882950	-0.395994	1.785454
H	0.377017	-1.547716	1.342621
H	-0.831982	-1.988606	2.529123
H	-0.677797	3.621932	-0.849130
H	-1.592739	2.847159	-2.141647
H	0.737992	1.959003	0.668038
H	-0.489643	1.103028	-3.350048
H	1.268139	-0.624372	-3.501527
H	2.735434	-1.090891	-1.586573
H	3.689506	-1.579168	2.259933
H	4.389085	1.235357	-0.900192
H	6.085080	-2.181990	2.245945
H	6.763820	0.608775	-0.927263
H	7.631617	-1.099231	0.641899

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	1.434056
O1	C10	1.337944
O2	C10	1.209992
O3	C21	1.371671
O3	C18	1.370146
C4	C8	1.509296
C4	C6	1.511989
C4	C7	1.511877
C4	C5	1.490081
C5	H27	1.086224
C5	C9	1.481129
C5	C6	1.541343
C6	H28	1.083500
C6	C10	1.469404
C7	H29	1.090683
C7	H31	1.091513
C7	H30	1.091584
C8	H32	1.091220
C8	H33	1.091591
C8	H34	1.085499
C9	C11	1.336346
C9	H35	1.085063
C11	C13	1.501368
C11	C12	1.496592
C12	H37	1.089806
C12	H36	1.093552
C12	H38	1.093167
C13	H39	1.090372
C13	H41	1.093806
C13	H40	1.089953
C14	H42	1.089106
C14	H43	1.090902
C14	C15	1.502927
C15	C17	1.389282
C15	C16	1.391357
C16	C18	1.385770
C16	H44	1.083954
C17	C19	1.388331
C17	H45	1.082333
C18	C20	1.390105
C19	C20	1.386401
C19	H46	1.081846
C20	H47	1.082444
C21	C23	1.389519
C21	C22	1.387541
C22	C24	1.387683
C22	H48	1.082640
C23	C25	1.387553
C23	H49	1.082642
C24	C26	1.387912
C24	H50	1.082038
C25	H51	1.082121
C25	C26	1.388866
C26	H52	1.081657

Solvation input


CPCM Dielectric	-0.03094633Eh
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	-1117.85198745	Eh
Nuclear Repulsion	2308.09366814	Eh
Electronic Energy	-3425.94565559	Eh
One Electron Energy	-6106.69420938	Eh
Two Electron Energy	2680.74855379	Eh
Potential Energy	-2230.66001697	Eh
Kinetic Energy	1112.80802953	Eh
Virial Ratio	2.00453264
Dispersion correction	-0.028162682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.99807	17.70675	0.70869
y	-10.38062	10.47979	0.09917
z	4.59148	-4.02818	0.56330
μ [Debye]			2.31482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85198745	Eh
Final Single Point Energy	-1117.88015013
CPCM Dielectric	-0.03094633	Eh
Nuclear Repulsion	2308.09366814	Eh
Dispersion correction	-0.028162682	Eh

Report data

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