Phenothrin_RS_CONF140_water

Title:	Phenothrin_RS_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462350
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_RS_CONF140_water
O	-1.957950	1.387541	-1.783899
O	-0.978756	-0.557348	-1.277784
O	3.402894	1.082450	0.069826
C	-3.776355	-1.418693	-0.224192
C	-3.102719	-0.757598	0.932044
C	-3.162931	-0.048420	-0.432664
C	-5.287450	-1.427606	-0.211324
C	-3.200144	-2.651592	-0.874960
C	-1.845186	-1.253362	1.528897
C	-1.927931	0.189165	-1.190992
C	-1.312944	-0.827441	2.680933
C	-0.073851	-1.463160	3.235274
C	-1.862630	0.284287	3.520323
C	-0.760900	1.846800	-2.431850
C	0.259145	2.261386	-1.410572
C	1.391727	1.487913	-1.197597
C	0.040499	3.394531	-0.631199
C	2.275667	1.822835	-0.180706
C	0.947504	3.738526	0.358460
C	2.062435	2.947725	0.601076
C	3.349145	-0.287380	-0.016666
C	2.248859	-1.019509	0.415727
C	4.475380	-0.928362	-0.513020
C	2.283870	-2.403995	0.331939
C	4.500524	-2.314471	-0.576541
C	3.404431	-3.058357	-0.162213
H	-3.781682	-0.294213	1.639467
H	-3.871370	0.769827	-0.483119
H	-5.686210	-1.479178	-1.226149
H	-5.696398	-0.535524	0.264197
H	-5.658336	-2.296133	0.336260
H	-2.115611	-2.698467	-0.876769
H	-3.533600	-2.720591	-1.911863
H	-3.566275	-3.539058	-0.355569
H	-1.335988	-2.063956	1.019243
H	0.290079	-2.277297	2.609189
H	-0.258013	-1.865456	4.235047
H	0.730776	-0.731270	3.341898
H	-2.747649	0.759522	3.102662
H	-1.107057	1.061663	3.657860
H	-2.114868	-0.077157	4.520250
H	-1.084681	2.697332	-3.029430
H	-0.368484	1.087002	-3.108923
H	1.568714	0.616789	-1.815817
H	-0.836105	4.007820	-0.799392
H	0.781560	4.621368	0.961479
H	2.760162	3.201919	1.388718
H	1.369534	-0.526992	0.812154
H	5.325816	-0.346113	-0.844569
H	1.424767	-2.972751	0.664017
H	5.380973	-2.811434	-0.962206
H	3.423312	-4.138218	-0.221353

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	1.337365
O1	C14	1.436554
O2	C10	1.210681
O3	C21	1.373610
O3	C18	1.371706
C4	C7	1.511176
C4	C5	1.492553
C4	C8	1.508495
C4	C6	1.515717
C5	C9	1.477635
C5	C6	1.539151
C5	H27	1.084511
C6	H28	1.083494
C6	C10	1.468582
C7	H30	1.090490
C7	H31	1.091670
C7	H29	1.091576
C8	H32	1.085547
C8	H33	1.091385
C8	H34	1.091520
C9	C11	1.338610
C9	H35	1.084478
C11	C13	1.497554
C11	C12	1.498928
C12	H36	1.089608
C12	H37	1.093299
C12	H38	1.092912
C13	H41	1.092758
C13	H40	1.092758
C13	H39	1.087910
C14	H43	1.090739
C14	H42	1.088734
C14	C15	1.501793
C15	C17	1.392568
C15	C16	1.387934
C16	H44	1.082764
C16	C18	1.388377
C17	C19	1.385791
C17	H45	1.082981
C18	C20	1.386372
C19	C20	1.388272
C19	H46	1.081933
C20	H47	1.082505
C21	C22	1.390542
C21	C23	1.387671
C22	H48	1.083023
C22	C24	1.387461
C23	C25	1.387792
C23	H49	1.082673
C24	C26	1.388536
C24	H50	1.082505
C25	H51	1.082081
C25	C26	1.387968
C26	H52	1.081644

Solvation input


CPCM Dielectric	-0.03039013Eh
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	-1117.85322579	Eh
Nuclear Repulsion	2352.65558117	Eh
Electronic Energy	-3470.50880696	Eh
One Electron Energy	-6195.98813399	Eh
Two Electron Energy	2725.47932704	Eh
Potential Energy	-2230.65739758	Eh
Kinetic Energy	1112.80417179	Eh
Virial Ratio	2.00453723
Dispersion correction	-0.027713749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.25991	17.98080	-1.27912
y	-11.41775	11.80469	0.38694
z	11.53090	-11.22659	0.30431
μ [Debye]			3.48372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85322579	Eh
Final Single Point Energy	-1117.88093954
CPCM Dielectric	-0.03039013	Eh
Nuclear Repulsion	2352.65558117	Eh
Dispersion correction	-0.027713749	Eh

Report data

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