propisochlor_CONF65_water

Title:	propisochlor_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366131
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_CONF65_water
Cl	1.743265	1.356113	2.481954
O	-2.396128	-0.315196	-1.157057
O	-1.324205	1.973214	1.304222
N	-0.499437	0.169055	0.205205
C	0.621054	-0.546516	-0.318689
C	1.184523	-1.571470	0.454804
C	1.098760	-0.241339	-1.598071
C	-1.801133	-0.477759	0.095880
C	0.643915	-1.927870	1.817112
C	2.251327	-2.285420	-0.084344
C	-3.178921	0.868440	-1.352550
C	2.174300	-0.974007	-2.091976
C	-0.377341	1.365847	0.828029
C	2.743713	-1.990438	-1.344886
C	0.492911	0.828833	-2.456837
C	1.700514	-2.357787	2.826289
C	-3.374044	1.027192	-2.846559
C	-4.512599	0.768198	-0.629434
C	1.018624	1.948288	0.953951
H	-2.432406	-0.129941	0.914685
H	-1.648147	-1.548416	0.227960
H	0.088981	-1.086366	2.230119
H	-0.089391	-2.732623	1.702627
H	2.707523	-3.083492	0.486517
H	-2.633467	1.741890	-0.979330
H	2.563475	-0.742151	-3.075796
H	3.577016	-2.554410	-1.743650
H	0.042241	1.639901	-1.887715
H	1.246421	1.263072	-3.112458
H	-0.285952	0.412515	-3.097360
H	1.248445	-2.475698	3.811032
H	2.493815	-1.614570	2.911526
H	2.161382	-3.311256	2.569891
H	-3.884201	0.161258	-3.273143
H	-3.985248	1.906256	-3.050254
H	-2.424503	1.158196	-3.366365
H	-5.094223	-0.077446	-1.001345
H	-5.094332	1.675240	-0.796667
H	-4.397148	0.655965	0.449479
H	0.942797	3.030301	1.023424
H	1.694406	1.689073	0.144935

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	1.791806
O2	C8	1.396530
O2	C11	1.432472
O3	C13	1.221559
N4	C8	1.457646
N4	C13	1.354669
N4	C5	1.428988
C5	C7	1.399341
C5	C6	1.402255
C6	C9	1.508364
C6	C10	1.392292
C7	C12	1.391952
C7	C15	1.499933
C8	H21	1.089567
C8	H20	1.090837
C9	H22	1.089337
C9	C16	1.523046
C9	H23	1.094747
C10	H24	1.082089
C10	C14	1.385072
C11	C18	1.520409
C11	H25	1.095321
C11	C17	1.515037
C12	H26	1.083105
C12	C14	1.384018
C13	C19	1.517831
C14	H27	1.082345
C15	H29	1.089119
C15	H28	1.088501
C15	H30	1.090971
C16	H33	1.089607
C16	H31	1.089949
C16	H32	1.090396
C17	H36	1.090407
C17	H35	1.089869
C17	H34	1.091822
C18	H38	1.090461
C18	H37	1.091658
C18	H39	1.090861
C19	H41	1.085532
C19	H40	1.086889

Solvation input


CPCM Dielectric	-0.02935823Eh
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	-1250.35899541	Eh
Nuclear Repulsion	1701.18193308	Eh
Electronic Energy	-2951.54092849	Eh
One Electron Energy	-5090.17595158	Eh
Two Electron Energy	2138.63502309	Eh
Potential Energy	-2496.39550344	Eh
Kinetic Energy	1246.03650803	Eh
Virial Ratio	2.00346899
Dispersion correction	-0.023794017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.11721	14.71759	0.60038
y	-5.98203	5.41224	-0.56979
z	-12.72489	11.50213	-1.22275
μ [Debye]			3.75313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35899541	Eh
Final Single Point Energy	-1250.38278943
CPCM Dielectric	-0.02935823	Eh
Nuclear Repulsion	1701.18193308	Eh
Dispersion correction	-0.023794017	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License