Phenothrin_RR_CONF111_water

Title:	Phenothrin_RR_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417274
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_RR_CONF111_water
O	0.338387	-2.066089	-1.400605
O	0.054587	-3.042623	0.588527
O	2.008419	2.116038	1.033831
C	-3.000170	-2.946373	-0.196321
C	-2.667398	-1.795701	0.684052
C	-1.813139	-2.059447	-0.547259
C	-4.172436	-2.829086	-1.141039
C	-2.793706	-4.348834	0.318982
C	-3.497323	-0.566341	0.757243
C	-0.410918	-2.459195	-0.365162
C	-3.013730	0.660190	0.970223
C	-3.913983	1.853886	1.050790
C	-1.553830	0.953570	1.126271
C	1.752385	-2.228560	-1.288600
C	2.351308	-1.306928	-0.261281
C	1.884213	-0.002011	-0.133158
C	3.390687	-1.751582	0.546905
C	2.465402	0.845422	0.800277
C	3.966483	-0.892407	1.471775
C	3.511288	0.409617	1.603119
C	1.547701	2.915863	0.020586
C	0.537044	3.808408	0.353152
C	2.087691	2.903386	-1.259548
C	0.057190	4.687563	-0.605775
C	1.588790	3.781755	-2.211938
C	0.574267	4.674303	-1.894058
H	-2.173375	-2.072975	1.612664
H	-1.980993	-1.395754	-1.387370
H	-4.053516	-3.515903	-1.980662
H	-4.283594	-1.824469	-1.548896
H	-5.102885	-3.088010	-0.631805
H	-3.718349	-4.705108	0.776617
H	-2.012338	-4.417700	1.072040
H	-2.545059	-5.034156	-0.493302
H	-4.571340	-0.690122	0.650212
H	-3.639901	2.598633	0.299127
H	-3.822550	2.347998	2.021114
H	-4.960864	1.590713	0.901865
H	-0.934611	0.059813	1.170992
H	-1.372351	1.532790	2.034747
H	-1.200357	1.568140	0.294366
H	2.133487	-1.989280	-2.281532
H	2.012715	-3.267553	-1.077994
H	1.064744	0.347278	-0.749312
H	3.745646	-2.770628	0.458366
H	4.774280	-1.240035	2.101895
H	3.953153	1.080093	2.328856
H	0.130451	3.812823	1.356370
H	2.887859	2.223697	-1.522160
H	-0.731135	5.380225	-0.341992
H	2.006827	3.767620	-3.209934
H	0.192143	5.355202	-2.642567

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	1.427702
O1	C10	1.337211
O2	C10	1.211035
O3	C18	1.370345
O3	C21	1.370637
C4	C5	1.486553
C4	C8	1.508331
C4	C6	1.522773
C4	C7	1.510118
C5	H27	1.087777
C5	C6	1.521659
C5	C9	1.485079
C6	H28	1.083720
C6	C10	1.469415
C7	H29	1.091250
C7	H30	1.089935
C7	H31	1.091832
C8	H32	1.091479
C8	H33	1.087371
C8	H34	1.091465
C9	C11	1.335515
C9	H35	1.086411
C11	C13	1.497241
C11	C12	1.497283
C12	H37	1.092719
C12	H38	1.089678
C12	H36	1.093054
C13	H40	1.092593
C13	H39	1.088225
C13	H41	1.093026
C14	H43	1.091619
C14	C15	1.504493
C14	H42	1.090141
C15	C16	1.391906
C15	C17	1.389673
C16	C18	1.388245
C16	H44	1.083133
C17	H45	1.082723
C17	C19	1.387482
C18	C20	1.388654
C19	H46	1.081865
C19	C20	1.385540
C20	H47	1.082348
C21	C22	1.388764
C21	C23	1.389420
C22	C24	1.386620
C22	H48	1.082490
C23	H49	1.082225
C23	C25	1.388338
C24	C26	1.388243
C24	H50	1.082044
C25	H51	1.082105
C25	C26	1.388145
C26	H52	1.081623

Solvation input


CPCM Dielectric	-0.03004576Eh
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	-1117.85503003	Eh
Nuclear Repulsion	2322.24350640	Eh
Electronic Energy	-3440.09853643	Eh
One Electron Energy	-6134.29792088	Eh
Two Electron Energy	2694.19938445	Eh
Potential Energy	-2230.66339397	Eh
Kinetic Energy	1112.80836394	Eh
Virial Ratio	2.00453507
Dispersion correction	-0.027667819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.70821	22.34660	-0.36161
y	-4.08567	4.64191	0.55624
z	-0.76012	-0.51385	-1.27397
μ [Debye]			3.65096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85503003	Eh
Final Single Point Energy	-1117.88269785
CPCM Dielectric	-0.03004576	Eh
Nuclear Repulsion	2322.2435064	Eh
Dispersion correction	-0.027667819	Eh

Report data

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