Phenothrin_RS_CONF249_water

Title:	Phenothrin_RS_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416791
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_CONF249_water
O	-1.859816	1.240588	-0.682885
O	-3.958085	1.849539	-1.108799
O	2.971439	0.902627	0.624484
C	-2.751320	-1.630546	-0.576057
C	-3.006549	-1.115445	0.803205
C	-3.571677	-0.362909	-0.395804
C	-3.564576	-2.827135	-1.014532
C	-1.368689	-1.617176	-1.183936
C	-1.976238	-0.511424	1.687368
C	-3.160362	1.002254	-0.763656
C	-0.933738	-1.157532	2.215448
C	0.016754	-0.460972	3.140429
C	-0.617804	-2.595352	1.946903
C	-1.398342	2.563726	-0.947812
C	0.102504	2.564301	-0.933256
C	0.835593	1.687638	-0.141901
C	0.771760	3.506966	-1.709925
C	2.222925	1.745535	-0.163986
C	2.155519	3.572847	-1.696742
C	2.894606	2.681336	-0.931945
C	2.892244	-0.451936	0.442475
C	2.358643	-1.046150	-0.694609
C	3.417665	-1.235067	1.464998
C	2.344231	-2.432394	-0.791515
C	3.402303	-2.615742	1.348623
C	2.860404	-3.224356	0.223149
H	-3.789379	-1.644757	1.342450
H	-4.637281	-0.487843	-0.547579
H	-3.653573	-2.861730	-2.101955
H	-4.571891	-2.812036	-0.597340
H	-3.083555	-3.752633	-0.691365
H	-1.403015	-1.327618	-2.235612
H	-0.954252	-2.625839	-1.142545
H	-0.669257	-0.962091	-0.673084
H	-2.128065	0.525073	1.975699
H	1.037323	-0.503511	2.752367
H	0.040343	-0.948008	4.118576
H	-0.245632	0.585932	3.290231
H	-1.364559	-3.093310	1.331368
H	-0.537004	-3.147927	2.886606
H	0.351241	-2.693868	1.450575
H	-1.787386	3.246279	-0.186985
H	-1.758670	2.910191	-1.918216
H	0.343462	0.956417	0.488998
H	0.206550	4.190706	-2.331400
H	2.665982	4.309819	-2.302329
H	3.976470	2.712496	-0.931577
H	1.957488	-0.453061	-1.505705
H	3.836954	-0.761651	2.343968
H	1.921339	-2.889894	-1.676489
H	3.811692	-3.218048	2.149077
H	2.839755	-4.302585	0.139937

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	1.324669
O1	C14	1.426127
O2	C10	1.213828
O3	C18	1.375664
O3	C21	1.369029
C4	C5	1.494267
C4	C7	1.511777
C4	C8	1.510419
C4	C6	1.520651
C5	C9	1.485977
C5	C6	1.524238
C5	H27	1.088016
C6	H28	1.083585
C6	C10	1.472469
C7	H30	1.090395
C7	H29	1.091607
C7	H31	1.091955
C8	H32	1.091350
C8	H33	1.091271
C8	H34	1.085961
C9	H35	1.086514
C9	C11	1.335339
C11	C12	1.498072
C11	C13	1.496415
C12	H36	1.092686
C12	H37	1.092947
C12	H38	1.089631
C13	H40	1.093119
C13	H39	1.088342
C13	H41	1.093204
C14	H43	1.091585
C14	H42	1.093660
C14	C15	1.500917
C15	C17	1.392744
C15	C16	1.390036
C16	C18	1.388715
C16	H44	1.083933
C17	C19	1.385389
C17	H45	1.083141
C18	C20	1.384428
C19	H46	1.081867
C19	C20	1.387788
C20	H47	1.082313
C21	C22	1.389525
C21	C23	1.391012
C22	H48	1.081923
C22	C24	1.389702
C23	H49	1.082827
C23	C25	1.385656
C24	H50	1.082277
C24	C26	1.386788
C25	C26	1.389517
C25	H51	1.082173
C26	H52	1.081632

Solvation input


CPCM Dielectric	-0.02916609Eh
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	-1117.85074335	Eh
Nuclear Repulsion	2401.35907213	Eh
Electronic Energy	-3519.20981548	Eh
One Electron Energy	-6291.59904480	Eh
Two Electron Energy	2772.38922932	Eh
Potential Energy	-2230.65186103	Eh
Kinetic Energy	1112.80111768	Eh
Virial Ratio	2.00453776
Dispersion correction	-0.032576404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.74612	7.58752	0.84140
y	-17.61194	16.53121	-1.08072
z	4.88416	-4.84993	0.03423
μ [Debye]			3.48244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85074335	Eh
Final Single Point Energy	-1117.88331975
CPCM Dielectric	-0.02916609	Eh
Nuclear Repulsion	2401.35907213	Eh
Dispersion correction	-0.032576404	Eh

Report data

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