propisochlor_CONF221_octanol

Title:	propisochlor_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366192
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_CONF221_octanol
Cl	2.192296	3.207006	1.614069
O	-2.132272	0.197650	-1.060178
O	-0.537276	2.458431	1.076052
N	-0.238991	0.363841	0.267620
C	0.652338	-0.653496	-0.192306
C	1.008984	-1.689642	0.678635
C	1.133816	-0.601563	-1.508435
C	-1.649305	0.067520	0.247030
C	0.533022	-1.759574	2.106032
C	1.852582	-2.690809	0.203480
C	-3.356294	-0.476820	-1.319656
C	1.968160	-1.626533	-1.942794
C	0.204406	1.556002	0.752612
C	2.323779	-2.665012	-1.096830
C	0.834502	0.543239	-2.431273
C	-0.432636	-2.914313	2.359105
C	-4.539838	0.249585	-0.701289
C	-3.482820	-0.595690	-2.824701
C	1.715213	1.648257	0.911812
H	-2.158696	0.735614	0.944991
H	-1.791584	-0.960118	0.601347
H	1.405245	-1.882974	2.753235
H	0.065017	-0.822555	2.408670
H	2.148570	-3.494626	0.867437
H	-3.302659	-1.488687	-0.891544
H	2.347913	-1.604726	-2.957103
H	2.977852	-3.451432	-1.451852
H	-0.197746	0.878038	-2.371467
H	1.466846	1.406549	-2.207517
H	1.037383	0.263245	-3.464481
H	-1.330642	-2.831687	1.745399
H	-0.745879	-2.927230	3.403818
H	0.028725	-3.878555	2.142256
H	-5.468635	-0.269115	-0.943061
H	-4.472428	0.296617	0.387106
H	-4.616784	1.270304	-1.081608
H	-3.527195	0.386601	-3.299682
H	-4.394816	-1.133391	-3.085158
H	-2.641430	-1.144424	-3.250753
H	2.228494	1.542787	-0.042479
H	2.075887	0.858440	1.570774

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	1.774957
O2	C8	1.399637
O2	C11	1.421432
O3	C13	1.212058
N4	C8	1.441255
N4	C5	1.428627
N4	C13	1.361274
C5	C7	1.402396
C5	C6	1.399762
C6	C9	1.506284
C6	C10	1.392755
C7	C15	1.500597
C7	C12	1.391173
C8	H20	1.092235
C8	H21	1.096277
C9	H22	1.093102
C9	H23	1.090240
C9	C16	1.526422
C10	C14	1.383293
C10	H24	1.083776
C11	H25	1.100014
C11	C18	1.515025
C11	C17	1.520138
C12	C14	1.385842
C12	H26	1.083287
C13	C19	1.521970
C14	H27	1.082732
C15	H30	1.089530
C15	H29	1.093266
C15	H28	1.086832
C16	H33	1.090706
C16	H32	1.090740
C16	H31	1.090815
C17	H35	1.091494
C17	H36	1.091985
C17	H34	1.090948
C18	H39	1.091131
C18	H38	1.090274
C18	H37	1.092004
C19	H40	1.088693
C19	H41	1.090013

Solvation input


CPCM Dielectric	-0.02879988Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.37060752	Eh
Nuclear Repulsion	1664.61770876	Eh
Electronic Energy	-2914.98831628	Eh
One Electron Energy	-5016.68154855	Eh
Two Electron Energy	2101.69323227	Eh
Potential Energy	-2496.41739502	Eh
Kinetic Energy	1246.04678749	Eh
Virial Ratio	2.00347003
Dispersion correction	-0.021754582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.53535	20.55278	0.01743
y	-21.62169	18.70340	-2.91829
z	-9.59084	9.11621	-0.47464
μ [Debye]			7.51530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.37060752	Eh
Final Single Point Energy	-1250.39236211
CPCM Dielectric	-0.02879988	Eh
Nuclear Repulsion	1664.61770876	Eh
Dispersion correction	-0.021754582	Eh

Report data

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