Phenothrin_RR_CONF190_water

Title:	Phenothrin_RR_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461940
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_RR_CONF190_water
O	0.375355	-2.912582	0.437890
O	-0.149264	-1.973652	-1.519298
O	2.715522	1.434699	1.439351
C	-2.245266	-0.591251	0.444583
C	-2.911948	-1.490074	-0.554973
C	-1.759076	-2.023374	0.252203
C	-2.952785	-0.308406	1.745996
C	-1.420713	0.572334	-0.047365
C	-4.270258	-2.045146	-0.327926
C	-0.462626	-2.288088	-0.394164
C	-5.397772	-1.540010	-0.834614
C	-6.726590	-2.173367	-0.555867
C	-5.443858	-0.318856	-1.699657
C	1.715367	-3.111622	-0.013854
C	2.467252	-1.818681	-0.169710
C	2.237926	-0.752652	0.695505
C	3.411627	-1.686492	-1.179518
C	2.947751	0.424808	0.536188
C	4.127824	-0.504844	-1.317709
C	3.899539	0.563570	-0.465920
C	2.373112	2.678847	0.977322
C	1.653764	2.870784	-0.195963
C	2.738487	3.759555	1.769051
C	1.310421	4.161659	-0.574129
C	2.381376	5.041985	1.380832
C	1.672132	5.251378	0.205915
H	-2.668532	-1.260960	-1.588691
H	-2.002011	-2.694149	1.069674
H	-3.514461	-1.166726	2.114047
H	-3.655534	0.518692	1.623167
H	-2.236931	-0.021422	2.518759
H	-2.058776	1.451482	-0.157628
H	-0.950440	0.391586	-1.012023
H	-0.636753	0.827381	0.669863
H	-4.340090	-2.925547	0.304701
H	-6.636456	-3.055185	0.078180
H	-7.222524	-2.472231	-1.482909
H	-7.399204	-1.468088	-0.060895
H	-6.072674	0.449048	-1.241893
H	-5.895358	-0.546098	-2.668649
H	-4.463927	0.120245	-1.880166
H	1.731241	-3.680835	-0.945629
H	2.175069	-3.730850	0.756881
H	1.505088	-0.821872	1.490553
H	3.586084	-2.506372	-1.865050
H	4.864326	-0.410426	-2.104724
H	4.453944	1.486363	-0.580648
H	1.355817	2.033073	-0.813639
H	3.297124	3.596532	2.681694
H	0.751976	4.310398	-1.488740
H	2.668124	5.881915	1.999706
H	1.400969	6.253642	-0.096686

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	1.428048
O1	C10	1.335859
O2	C10	1.209542
O3	C21	1.370627
O3	C18	1.374596
C4	C8	1.508586
C4	C7	1.508065
C4	C6	1.524588
C4	C5	1.500487
C5	H27	1.086424
C5	C9	1.484810
C5	C6	1.505010
C6	C10	1.472632
C6	H28	1.084996
C7	H29	1.089796
C7	H30	1.092261
C7	H31	1.091774
C8	H34	1.092730
C8	H32	1.091872
C8	H33	1.088298
C9	H35	1.086370
C9	C11	1.335359
C11	C12	1.498198
C11	C13	1.497211
C12	H37	1.093013
C12	H38	1.093081
C12	H36	1.089836
C13	H41	1.088879
C13	H39	1.092993
C13	H40	1.092903
C14	C15	1.503768
C14	H43	1.090322
C14	H42	1.091998
C15	C16	1.391979
C15	C17	1.388895
C16	C18	1.384068
C16	H44	1.083487
C17	H45	1.082863
C17	C19	1.388642
C18	C20	1.389020
C19	C20	1.385340
C19	H46	1.082009
C20	H47	1.082624
C21	C23	1.388619
C21	C22	1.389568
C22	C24	1.388255
C22	H48	1.082615
C23	H49	1.082390
C23	C25	1.386676
C24	C26	1.388089
C24	H50	1.081895
C25	C26	1.388273
C25	H51	1.081994
C26	H52	1.081494

Solvation input


CPCM Dielectric	-0.03045098Eh
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	-1117.85580222	Eh
Nuclear Repulsion	2263.04642405	Eh
Electronic Energy	-3380.90222627	Eh
One Electron Energy	-6016.02539913	Eh
Two Electron Energy	2635.12317286	Eh
Potential Energy	-2230.66409868	Eh
Kinetic Energy	1112.80829646	Eh
Virial Ratio	2.00453583
Dispersion correction	-0.026260586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.43129	30.01964	-0.41165
y	0.37222	-0.27767	0.09455
z	-2.44945	2.77986	0.33041
μ [Debye]			1.36304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85580222	Eh
Final Single Point Energy	-1117.88206281
CPCM Dielectric	-0.03045098	Eh
Nuclear Repulsion	2263.04642405	Eh
Dispersion correction	-0.026260586	Eh

Report data

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