Phenothrin_RR_CONF39_water

Title:	Phenothrin_RR_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417204
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_CONF39_water
O	0.631690	-2.085784	-1.474278
O	0.177522	-2.719047	0.619933
O	2.767346	2.184903	0.480031
C	-2.793991	-2.621249	-0.357382
C	-2.471445	-1.344051	0.350419
C	-1.560827	-1.835314	-0.770026
C	-3.903266	-2.662376	-1.381334
C	-2.670054	-3.916183	0.409330
C	-3.244803	-0.102797	0.169306
C	-0.193704	-2.266153	-0.439589
C	-3.397366	0.879162	1.065684
C	-4.254797	2.069054	0.752385
C	-2.760958	0.917153	2.421179
C	2.020207	-2.364927	-1.267144
C	2.654182	-1.408533	-0.295369
C	2.396295	-0.044488	-0.399129
C	3.501056	-1.881228	0.698080
C	2.959282	0.831141	0.518341
C	4.087411	-0.990212	1.586794
C	3.811816	0.364516	1.512569
C	1.656689	2.733738	-0.112672
C	1.863662	3.836127	-0.929409
C	0.371858	2.267217	0.140116
C	0.774244	4.481712	-1.497222
C	-0.705745	2.912463	-0.448827
C	-0.513420	4.019976	-1.264399
H	-2.048822	-1.492181	1.337938
H	-1.652160	-1.315745	-1.717018
H	-4.873583	-2.762869	-0.891609
H	-3.774867	-3.524597	-2.037949
H	-3.937897	-1.776529	-2.013696
H	-2.342487	-4.729614	-0.240859
H	-3.648231	-4.191367	0.808287
H	-1.983512	-3.856147	1.250229
H	-3.742828	0.015643	-0.788254
H	-5.092218	2.140160	1.451687
H	-4.662421	2.028638	-0.257312
H	-3.691913	3.000528	0.855068
H	-2.163071	1.826299	2.530465
H	-2.112109	0.069444	2.632656
H	-3.522905	0.956937	3.204405
H	2.466138	-2.264108	-2.256257
H	2.162275	-3.397497	-0.942903
H	1.753230	0.324405	-1.188535
H	3.696036	-2.942833	0.783372
H	4.748408	-1.355851	2.361479
H	4.251612	1.058487	2.217550
H	2.870591	4.189388	-1.112625
H	0.203672	1.412486	0.784344
H	0.938309	5.344064	-2.129912
H	-1.704800	2.540916	-0.264984
H	-1.362308	4.518116	-1.713164

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	1.335810
O1	C14	1.431365
O2	C10	1.210582
O3	C18	1.367837
O3	C21	1.373345
C4	C8	1.509987
C4	C5	1.495411
C4	C6	1.519428
C4	C7	1.510185
C5	C9	1.473634
C5	H27	1.084318
C5	C6	1.525110
C6	H28	1.084015
C6	C10	1.470998
C7	H30	1.091354
C7	H31	1.088947
C7	H29	1.091533
C8	H32	1.091657
C8	H33	1.091661
C8	H34	1.087224
C9	C11	1.338287
C9	H35	1.085808
C11	C13	1.497940
C11	C12	1.499729
C12	H38	1.093172
C12	H37	1.089623
C12	H36	1.093322
C13	H39	1.093599
C13	H40	1.088273
C13	H41	1.093430
C14	C15	1.503649
C14	H43	1.091566
C14	H42	1.089662
C15	C17	1.388372
C15	C16	1.392081
C16	H44	1.082948
C16	C18	1.387599
C17	H45	1.082727
C17	C19	1.388357
C18	C20	1.390339
C19	H46	1.082010
C19	C20	1.384467
C20	H47	1.082596
C21	C23	1.390084
C21	C22	1.387501
C22	H48	1.082713
C22	C24	1.387812
C23	C25	1.387236
C23	H49	1.083458
C24	H50	1.082065
C24	C26	1.387619
C25	C26	1.388788
C25	H51	1.081645
C26	H52	1.081732

Solvation input


CPCM Dielectric	-0.03025671Eh
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	-1117.85632551	Eh
Nuclear Repulsion	2325.35722823	Eh
Electronic Energy	-3443.21355374	Eh
One Electron Energy	-6140.47834262	Eh
Two Electron Energy	2697.26478887	Eh
Potential Energy	-2230.65175326	Eh
Kinetic Energy	1112.79542776	Eh
Virial Ratio	2.00454791
Dispersion correction	-0.027003668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.31393	26.42770	-0.88623
y	-3.99223	4.19233	0.20010
z	2.33604	-3.29509	-0.95905
μ [Debye]			3.35789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85632551	Eh
Final Single Point Energy	-1117.88332918
CPCM Dielectric	-0.03025671	Eh
Nuclear Repulsion	2325.35722823	Eh
Dispersion correction	-0.027003668	Eh

Report data

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