propisochlor_CONF13_water

Title:	propisochlor_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366159
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_CONF13_water
Cl	0.934121	1.339322	2.605879
O	-2.240299	-0.298174	-0.963162
O	-0.832630	2.631315	0.067420
N	-0.046801	0.607937	-0.578455
C	1.017707	-0.347957	-0.582063
C	1.014597	-1.428716	0.300896
C	2.039526	-0.173403	-1.528229
C	-1.154868	0.387191	-1.502943
C	-0.091908	-1.705062	1.281067
C	2.083756	-2.324311	0.240733
C	-3.308489	0.458118	-0.382831
C	3.080215	-1.091471	-1.559439
C	0.036507	1.773226	0.105781
C	3.106429	-2.159965	-0.673796
C	2.020849	0.984367	-2.481214
C	-0.945087	-2.898465	0.859224
C	-4.610081	-0.118448	-0.906949
C	-3.252667	0.404306	1.134078
C	1.261882	1.997376	0.971726
H	-0.764618	-0.232105	-2.310192
H	-1.456793	1.347180	-1.928744
H	0.349995	-1.912436	2.257920
H	-0.723238	-0.829994	1.413189
H	2.105760	-3.162310	0.927493
H	-3.230713	1.499897	-0.711472
H	3.879677	-0.964177	-2.278680
H	3.928128	-2.863923	-0.700166
H	1.954089	1.944918	-1.967638
H	2.927510	1.000145	-3.083411
H	1.173529	0.932502	-3.167535
H	-1.742922	-3.073823	1.581928
H	-0.350724	-3.810824	0.795949
H	-1.407853	-2.737133	-0.113721
H	-4.726861	-1.163558	-0.613178
H	-5.457311	0.435974	-0.502767
H	-4.662881	-0.059306	-1.994669
H	-3.332077	-0.624573	1.491457
H	-4.087081	0.966108	1.555908
H	-2.335313	0.834696	1.535255
H	1.423946	3.066916	1.075879
H	2.169972	1.531251	0.601175

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	1.791904
O2	C11	1.431709
O2	C8	1.392569
O3	C13	1.221960
N4	C13	1.353890
N4	C5	1.430707
N4	C8	1.459870
C5	C6	1.395588
C5	C7	1.403500
C6	C9	1.503814
C6	C10	1.395998
C7	C12	1.388113
C7	C15	1.499653
C8	H21	1.092723
C8	H20	1.089713
C9	H22	1.092027
C9	C16	1.526459
C9	H23	1.087096
C10	H24	1.083682
C10	C14	1.381750
C11	C18	1.518889
C11	H25	1.095152
C11	C17	1.516994
C12	C14	1.388067
C12	H26	1.082890
C13	C19	1.517118
C14	H27	1.082332
C15	H29	1.088542
C15	H28	1.091272
C15	H30	1.091640
C16	H32	1.090720
C16	H31	1.090684
C16	H33	1.089405
C17	H36	1.090606
C17	H34	1.091876
C17	H35	1.090204
C18	H39	1.089824
C18	H38	1.090784
C18	H37	1.092070
C19	H40	1.086751
C19	H41	1.085913

Solvation input


CPCM Dielectric	-0.02890744Eh
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	-1250.35885061	Eh
Nuclear Repulsion	1719.81423210	Eh
Electronic Energy	-2970.17308271	Eh
One Electron Energy	-5127.72147955	Eh
Two Electron Energy	2157.54839684	Eh
Potential Energy	-2496.40573785	Eh
Kinetic Energy	1246.04688724	Eh
Virial Ratio	2.00346051
Dispersion correction	-0.025075138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.53345	15.71148	1.17802
y	-9.85609	9.25389	-0.60220
z	-9.74951	8.62423	-1.12528
μ [Debye]			4.41472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35885061	Eh
Final Single Point Energy	-1250.38392575
CPCM Dielectric	-0.02890744	Eh
Nuclear Repulsion	1719.8142321	Eh
Dispersion correction	-0.025075138	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License