propisochlor_CONF217_water

Title:	propisochlor_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366147
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_CONF217_water
Cl	2.145940	2.866518	2.184848
O	-2.458630	-0.139564	-0.181490
O	-0.511470	2.657699	1.074461
N	-0.296044	0.732019	-0.102741
C	0.469039	-0.430709	-0.424229
C	0.433530	-1.553277	0.409503
C	1.191863	-0.425979	-1.625715
C	-1.599837	0.827472	-0.725272
C	-0.302242	-1.591118	1.726040
C	1.118771	-2.694815	-0.007127
C	-3.280081	-0.855496	-1.107507
C	1.862265	-1.583466	-1.999897
C	0.153175	1.694203	0.739792
C	1.817032	-2.715854	-1.200622
C	1.255170	0.794501	-2.494889
C	0.583573	-2.006185	2.897096
C	-4.210507	0.065933	-1.879283
C	-2.472007	-1.759245	-2.025467
C	1.580158	1.484798	1.223238
H	-1.473298	0.692584	-1.801556
H	-1.988733	1.832671	-0.561861
H	-0.751066	-0.625137	1.949793
H	-1.133593	-2.296063	1.641233
H	1.096775	-3.583507	0.611388
H	-3.890121	-1.491662	-0.462594
H	2.424435	-1.595915	-2.925359
H	2.335525	-3.614975	-1.507439
H	1.465092	1.698108	-1.922549
H	2.036834	0.687825	-3.245041
H	0.317984	0.963203	-3.028248
H	1.433872	-1.332894	3.013777
H	0.974350	-3.017031	2.781963
H	0.014249	-1.982382	3.826717
H	-4.921578	-0.525378	-2.457173
H	-4.782695	0.705126	-1.205732
H	-3.672132	0.704058	-2.583095
H	-1.815863	-2.421131	-1.457874
H	-1.861781	-1.201392	-2.738152
H	-3.150959	-2.384961	-2.606097
H	2.261102	1.358753	0.382164
H	1.654602	0.595674	1.847322

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	1.775937
O2	C8	1.402991
O2	C11	1.429982
O3	C13	1.217407
N4	C13	1.355529
N4	C8	1.447941
N4	C5	1.428511
C5	C7	1.402165
C5	C6	1.398760
C6	C10	1.395079
C6	C9	1.508662
C7	C15	1.499681
C7	C12	1.388966
C8	H21	1.090123
C8	H20	1.092060
C9	H22	1.088406
C9	H23	1.093291
C9	C16	1.525884
C10	C14	1.382910
C10	H24	1.082967
C11	H25	1.092140
C11	C18	1.520657
C11	C17	1.519988
C12	H26	1.082899
C12	C14	1.386791
C13	C19	1.521135
C14	H27	1.082308
C15	H28	1.090021
C15	H30	1.091444
C15	H29	1.088626
C16	H32	1.089849
C16	H31	1.090845
C16	H33	1.090363
C17	H34	1.090517
C17	H36	1.091972
C17	H35	1.090705
C18	H38	1.091557
C18	H37	1.091229
C18	H39	1.090700
C19	H41	1.088836
C19	H40	1.089485

Solvation input


CPCM Dielectric	-0.03686901Eh
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	-1250.35746896	Eh
Nuclear Repulsion	1693.10569099	Eh
Electronic Energy	-2943.46315995	Eh
One Electron Energy	-5073.62395892	Eh
Two Electron Energy	2130.16079897	Eh
Potential Energy	-2496.39617852	Eh
Kinetic Energy	1246.03870956	Eh
Virial Ratio	2.00346599
Dispersion correction	-0.023925163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.11836	15.33377	0.21541
y	-20.01467	17.47060	-2.54408
z	-14.58203	12.36786	-2.21417
μ [Debye]			8.59011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35746896	Eh
Final Single Point Energy	-1250.38139412
CPCM Dielectric	-0.03686901	Eh
Nuclear Repulsion	1693.10569099	Eh
Dispersion correction	-0.023925163	Eh

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