propisochlor_CONF53_water

Title:	propisochlor_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366134
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF53_water
Cl	1.787958	1.324916	2.423452
O	-2.454787	-0.344418	-1.109954
O	-1.264856	1.997437	1.256102
N	-0.484059	0.180754	0.145224
C	0.628628	-0.555398	-0.368383
C	1.177796	-1.578755	0.415215
C	1.118496	-0.256546	-1.645147
C	-1.787709	-0.471207	0.109707
C	0.613504	-1.927547	1.770049
C	2.249657	-2.297471	-0.109324
C	-3.060963	0.918087	-1.400853
C	2.197916	-0.992368	-2.123612
C	-0.333213	1.373608	0.771853
C	2.757507	-2.006706	-1.364083
C	0.519110	0.823103	-2.497057
C	1.638420	-2.405339	2.788636
C	-3.504475	0.852840	-2.848765
C	-4.234516	1.217731	-0.482345
C	1.074094	1.930050	0.895290
H	-2.376830	-0.113551	0.954794
H	-1.628381	-1.539647	0.247823
H	0.085741	-1.069640	2.185805
H	-0.148741	-2.702781	1.640901
H	2.697516	-3.094799	0.468986
H	-2.314435	1.715825	-1.305260
H	2.599573	-0.767289	-3.103817
H	3.594944	-2.572802	-1.751066
H	1.155842	1.026609	-3.356617
H	-0.458512	0.528514	-2.880010
H	0.382406	1.763652	-1.962589
H	1.159971	-2.539494	3.758803
H	2.443861	-1.680775	2.912097
H	2.085396	-3.361398	2.518083
H	-2.667859	0.644597	-3.517229
H	-4.262025	0.080583	-2.996670
H	-3.938099	1.806360	-3.149288
H	-5.000561	0.444026	-0.560922
H	-4.687308	2.167742	-0.768299
H	-3.945814	1.307518	0.564732
H	1.018431	3.013318	0.965066
H	1.746475	1.658323	0.087661

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.791945
O2	C8	1.395937
O2	C11	1.430381
O3	C13	1.221318
N4	C8	1.458018
N4	C13	1.355846
N4	C5	1.429610
C5	C7	1.399789
C5	C6	1.401025
C6	C9	1.508528
C6	C10	1.393047
C7	C12	1.391226
C7	C15	1.500219
C8	H20	1.090483
C8	H21	1.089048
C9	C16	1.521926
C9	H23	1.094844
C9	H22	1.089675
C10	H24	1.082013
C10	C14	1.384513
C11	H25	1.096735
C11	C17	1.515721
C11	C18	1.520089
C12	H26	1.082955
C12	C14	1.385247
C13	C19	1.518347
C14	H27	1.082368
C15	H30	1.090402
C15	H28	1.088892
C15	H29	1.090496
C16	H33	1.089511
C16	H31	1.090016
C16	H32	1.090399
C17	H34	1.090933
C17	H36	1.089745
C17	H35	1.091851
C18	H38	1.090555
C18	H39	1.089854
C18	H37	1.091613
C19	H41	1.085448
C19	H40	1.086939

Solvation input


CPCM Dielectric	-0.02935190Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35973234	Eh
Nuclear Repulsion	1705.53042291	Eh
Electronic Energy	-2955.89015525	Eh
One Electron Energy	-5098.79016199	Eh
Two Electron Energy	2142.90000674	Eh
Potential Energy	-2496.39265157	Eh
Kinetic Energy	1246.03291924	Eh
Virial Ratio	2.00347247
Dispersion correction	-0.023979110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.95508	14.67815	0.72306
y	-5.38456	4.85256	-0.53200
z	-12.28513	11.05441	-1.23071
μ [Debye]			3.87197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35973234	Eh
Final Single Point Energy	-1250.38371145
CPCM Dielectric	-0.0293519	Eh
Nuclear Repulsion	1705.53042291	Eh
Dispersion correction	-0.023979110	Eh

Report data

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