Phenothrin_RR_CONF186_water

Title:	Phenothrin_RR_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461937
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_CONF186_water
O	-0.085180	-1.200160	1.595458
O	-0.271143	-2.394581	-0.284195
O	3.723014	1.853252	-0.177449
C	-2.352454	-0.134230	-0.997181
C	-3.060115	-1.379082	-0.591915
C	-1.973742	-0.819357	0.310555
C	-3.043246	1.198191	-0.834733
C	-1.423647	-0.176077	-2.185224
C	-4.474518	-1.395595	-0.139609
C	-0.712732	-1.557553	0.471930
C	-5.004144	-2.329374	0.655446
C	-6.452345	-2.304720	1.036564
C	-4.213464	-3.461758	1.233291
C	1.176344	-1.815376	1.871946
C	2.265188	-1.315023	0.965321
C	2.452062	0.053495	0.800775
C	3.110062	-2.209151	0.318628
C	3.473671	0.513366	-0.017270
C	4.144083	-1.735637	-0.476580
C	4.326804	-0.373708	-0.658724
C	2.672663	2.722685	-0.338891
C	1.573254	2.411861	-1.129987
C	2.775892	3.961597	0.277019
C	0.568469	3.354639	-1.293326
C	1.768482	4.899040	0.095065
C	0.659025	4.599448	-0.683652
H	-2.743808	-2.266129	-1.135381
H	-2.309970	-0.302806	1.202246
H	-2.305844	1.998817	-0.748361
H	-3.677948	1.238582	0.050208
H	-3.666160	1.417087	-1.704269
H	-0.600934	0.531485	-2.065959
H	-1.972469	0.110224	-3.084296
H	-0.999025	-1.160692	-2.366469
H	-5.120826	-0.605652	-0.511529
H	-6.570548	-2.253338	2.121874
H	-6.956607	-3.219614	0.715302
H	-6.978935	-1.457289	0.598187
H	-4.654860	-4.422124	0.955431
H	-4.230740	-3.422008	2.325576
H	-3.171759	-3.468024	0.916633
H	1.096229	-2.902728	1.822911
H	1.388179	-1.545851	2.906348
H	1.808180	0.757135	1.315390
H	2.962069	-3.274908	0.439184
H	4.803639	-2.432532	-0.976532
H	5.123512	-0.000818	-1.289552
H	1.497201	1.449626	-1.620845
H	3.638673	4.190839	0.889470
H	-0.287419	3.111861	-1.910121
H	1.851789	5.865917	0.573752
H	-0.126758	5.330560	-0.818116

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	1.430517
O1	C10	1.335615
O2	C10	1.211339
O3	C18	1.372270
O3	C21	1.373031
C4	C7	1.509612
C4	C8	1.508602
C4	C6	1.524138
C4	C5	1.488180
C5	H27	1.087317
C5	C9	1.485055
C5	C6	1.519194
C6	H28	1.083968
C6	C10	1.470075
C7	H30	1.089770
C7	H29	1.091890
C7	H31	1.091801
C8	H34	1.087483
C8	H32	1.091661
C8	H33	1.091560
C9	C11	1.335874
C9	H35	1.086300
C11	C12	1.497713
C11	C13	1.497122
C12	H37	1.092941
C12	H36	1.092936
C12	H38	1.089776
C13	H40	1.093145
C13	H41	1.088789
C13	H39	1.092858
C14	C15	1.502632
C14	H43	1.089727
C14	H42	1.091401
C15	C16	1.390985
C15	C17	1.389780
C16	C18	1.387214
C16	H44	1.083754
C17	C19	1.387721
C17	H45	1.082716
C18	C20	1.387876
C19	C20	1.386151
C19	H46	1.081956
C20	H47	1.082467
C21	C22	1.389656
C21	C23	1.387409
C22	H48	1.082877
C22	C24	1.387481
C23	H49	1.082608
C23	C25	1.388086
C24	C26	1.389047
C24	H50	1.082553
C25	H51	1.082096
C25	C26	1.388182
C26	H52	1.081693

Solvation input


CPCM Dielectric	-0.03027330Eh
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	-1117.85574169	Eh
Nuclear Repulsion	2284.47262674	Eh
Electronic Energy	-3402.32836843	Eh
One Electron Energy	-6058.65686468	Eh
Two Electron Energy	2656.32849625	Eh
Potential Energy	-2230.65604120	Eh
Kinetic Energy	1112.80029950	Eh
Virial Ratio	2.00454299
Dispersion correction	-0.026338936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.19561	29.20121	-0.99439
y	-6.19365	6.60985	0.41620
z	-1.36461	2.07177	0.70717
μ [Debye]			3.27697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85574169	Eh
Final Single Point Energy	-1117.88208063
CPCM Dielectric	-0.0302733	Eh
Nuclear Repulsion	2284.47262674	Eh
Dispersion correction	-0.026338936	Eh

Report data

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