propisochlor_CONF31_water

Title:	propisochlor_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366142
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_CONF31_water
Cl	2.270701	2.337543	0.986898
O	-2.264494	-0.371789	-1.243114
O	-1.117613	2.410891	0.649893
N	-0.260796	0.566847	-0.353671
C	0.740833	-0.449631	-0.420311
C	0.617058	-1.618545	0.340678
C	1.805606	-0.262759	-1.311579
C	-1.249587	0.571413	-1.422874
C	-0.512269	-1.856024	1.310747
C	1.594255	-2.600861	0.193408
C	-3.303637	-0.032502	-0.319973
C	2.763543	-1.265110	-1.418499
C	-0.275087	1.527493	0.601203
C	2.658416	-2.428166	-0.674253
C	1.924278	0.952788	-2.182904
C	-0.039140	-2.198509	2.720235
C	-4.200513	1.070989	-0.858811
C	-4.083491	-1.306025	-0.063290
C	0.831060	1.493952	1.638723
H	-0.743915	0.296006	-2.347858
H	-1.629472	1.586348	-1.542473
H	-1.164824	-0.986718	1.364540
H	-1.132259	-2.673967	0.934096
H	1.516975	-3.517088	0.765524
H	-2.863092	0.298020	0.628074
H	3.596612	-1.129478	-2.097452
H	3.407926	-3.202907	-0.771799
H	1.390567	1.817190	-1.795805
H	2.969199	1.235542	-2.304731
H	1.529671	0.747291	-3.180446
H	0.598170	-1.413037	3.128666
H	0.521567	-3.132357	2.752518
H	-0.894572	-2.309967	3.386748
H	-4.662940	0.774525	-1.801784
H	-4.996783	1.276991	-0.143458
H	-3.666853	2.008226	-1.018617
H	-4.885423	-1.115129	0.649447
H	-3.447622	-2.087852	0.354623
H	-4.536099	-1.685053	-0.981640
H	1.137313	0.494486	1.931615
H	0.501719	2.038868	2.519184

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	1.791393
O2	C11	1.430777
O2	C8	1.397133
O3	C13	1.221725
N4	C5	1.428611
N4	C13	1.354559
N4	C8	1.456339
C5	C7	1.401079
C5	C6	1.400280
C6	C10	1.393394
C6	C9	1.507584
C7	C15	1.500282
C7	C12	1.390605
C8	H20	1.089563
C8	H21	1.090280
C9	H22	1.088308
C9	H23	1.093291
C9	C16	1.525714
C10	C14	1.383871
C10	H24	1.082941
C11	C18	1.515229
C11	C17	1.520666
C11	H25	1.096411
C12	H26	1.083225
C12	C14	1.384794
C13	C19	1.516949
C14	H27	1.082360
C15	H29	1.089335
C15	H28	1.087145
C15	H30	1.092261
C16	H31	1.090847
C16	H32	1.089728
C16	H33	1.090150
C17	H35	1.090052
C17	H36	1.090295
C17	H34	1.091296
C18	H37	1.089739
C18	H38	1.090979
C18	H39	1.091734
C19	H40	1.085592
C19	H41	1.086559

Solvation input


CPCM Dielectric	-0.03010795Eh
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	-1250.35955081	Eh
Nuclear Repulsion	1711.65119610	Eh
Electronic Energy	-2962.01074691	Eh
One Electron Energy	-5110.96139385	Eh
Two Electron Energy	2148.95064694	Eh
Potential Energy	-2496.40457112	Eh
Kinetic Energy	1246.04502031	Eh
Virial Ratio	2.00346258
Dispersion correction	-0.024228236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.22861	19.48420	0.25558
y	-13.92511	12.44828	-1.47682
z	-0.83381	1.02985	0.19604
μ [Debye]			3.84203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35955081	Eh
Final Single Point Energy	-1250.38377904
CPCM Dielectric	-0.03010795	Eh
Nuclear Repulsion	1711.6511961	Eh
Dispersion correction	-0.024228236	Eh

Report data

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