Phenothrin_RS_CONF6_water

Title:	Phenothrin_RS_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405774
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_CONF6_water
O	-1.526292	2.087291	0.855713
O	-2.134036	1.180013	-1.088000
O	3.366038	0.994496	-0.300014
C	-3.590489	-0.970894	0.625980
C	-2.183341	-1.481730	0.607756
C	-2.463086	-0.020749	0.973791
C	-4.452132	-1.379249	1.797432
C	-4.370344	-0.844308	-0.659208
C	-1.480640	-1.865706	-0.633620
C	-2.046173	1.100890	0.116336
C	-0.943177	-3.065624	-0.882905
C	-0.225036	-3.324218	-2.173063
C	-0.992627	-4.240184	0.045481
C	-1.001353	3.220557	0.160892
C	0.234221	2.886254	-0.627686
C	1.217379	2.076657	-0.067851
C	0.409511	3.404252	-1.904731
C	2.354263	1.770121	-0.802209
C	1.567569	3.118916	-2.614484
C	2.540386	2.291992	-2.075866
C	3.084946	-0.028013	0.573720
C	2.028646	-0.907220	0.365699
C	3.939849	-0.189734	1.654066
C	1.827822	-1.945603	1.263087
C	3.736466	-1.244675	2.533739
C	2.676969	-2.121401	2.347642
H	-1.907073	-2.062297	1.481453
H	-2.358667	0.193483	2.030690
H	-4.916536	-2.349221	1.610413
H	-5.251501	-0.654758	1.964671
H	-3.875105	-1.459118	2.719459
H	-5.072394	-0.010417	-0.610203
H	-4.955963	-1.753558	-0.806933
H	-3.753936	-0.713432	-1.543486
H	-1.394422	-1.117529	-1.412689
H	-0.664619	-4.170497	-2.707241
H	0.820506	-3.585865	-1.989145
H	-0.242815	-2.459541	-2.836076
H	0.007773	-4.648612	0.208100
H	-1.582318	-5.046893	-0.398408
H	-1.426440	-4.017508	1.018299
H	-0.771269	3.938746	0.947832
H	-1.762084	3.667555	-0.481914
H	1.092992	1.687001	0.935046
H	-0.358768	4.027017	-2.345461
H	1.705431	3.524439	-3.608072
H	3.434601	2.051258	-2.636395
H	1.365676	-0.791965	-0.483197
H	4.759713	0.501380	1.802331
H	1.000815	-2.624759	1.105218
H	4.406153	-1.371506	3.373964
H	2.513504	-2.936641	3.039492

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	1.429206
O1	C10	1.337887
O2	C10	1.210126
O3	C21	1.374026
O3	C18	1.370213
C4	C6	1.514855
C4	C8	1.508611
C4	C5	1.497114
C4	C7	1.510458
C5	H27	1.084771
C5	C9	1.477241
C5	C6	1.531896
C6	H28	1.083436
C6	C10	1.472114
C7	H31	1.090630
C7	H29	1.091555
C7	H30	1.091717
C8	H34	1.085834
C8	H32	1.091169
C8	H33	1.091562
C9	H35	1.083582
C9	C11	1.338212
C11	C13	1.497978
C11	C12	1.499035
C12	H37	1.093363
C12	H38	1.089756
C12	H36	1.093054
C13	H41	1.088188
C13	H40	1.093413
C13	H39	1.092730
C14	H42	1.089958
C14	H43	1.091659
C14	C15	1.503415
C15	C16	1.391209
C15	C17	1.389206
C16	H44	1.083100
C16	C18	1.387714
C17	H45	1.082743
C17	C19	1.387899
C18	C20	1.388954
C19	H46	1.081976
C19	C20	1.385744
C20	H47	1.082481
C21	C23	1.387141
C21	C22	1.389981
C22	H48	1.083253
C22	C24	1.387038
C23	H49	1.082496
C23	C25	1.388557
C24	H50	1.081719
C24	C26	1.388602
C25	C26	1.387737
C25	H51	1.081917
C26	H52	1.081662

Solvation input


CPCM Dielectric	-0.02956252Eh
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	-1117.85361048	Eh
Nuclear Repulsion	2354.69907084	Eh
Electronic Energy	-3472.55268132	Eh
One Electron Energy	-6199.45441212	Eh
Two Electron Energy	2726.90173081	Eh
Potential Energy	-2230.65082913	Eh
Kinetic Energy	1112.79721866	Eh
Virial Ratio	2.00454386
Dispersion correction	-0.028125024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.89387	17.40025	-0.49362
y	-20.79523	20.24982	-0.54542
z	0.39120	0.80340	1.19460
μ [Debye]			3.56596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85361048	Eh
Final Single Point Energy	-1117.8817355
CPCM Dielectric	-0.02956252	Eh
Nuclear Repulsion	2354.69907084	Eh
Dispersion correction	-0.028125024	Eh

Report data

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