propisochlor_CONF94_octanol

Title:	propisochlor_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366168
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_CONF94_octanol
Cl	1.485669	3.115284	1.822452
O	-2.306211	-0.421781	-1.047765
O	-1.013080	1.757130	1.364996
N	-0.297168	-0.056893	0.210940
C	0.804064	-0.820671	-0.287155
C	1.388430	-1.790104	0.536343
C	1.267168	-0.591993	-1.590087
C	-1.624868	-0.654027	0.143906
C	0.919129	-2.068118	1.940392
C	2.454081	-2.532205	0.031309
C	-2.905917	0.860899	-1.234414
C	2.335318	-1.353183	-2.053073
C	-0.105402	1.109253	0.885682
C	2.924450	-2.318934	-1.251595
C	0.648961	0.440879	-2.484687
C	0.197759	-3.407716	2.067353
C	-3.356327	0.912532	-2.681123
C	-4.073552	1.089236	-0.287865
C	1.349238	1.540243	1.012635
H	-2.190109	-0.336080	1.021940
H	-1.497700	-1.734095	0.204686
H	1.788969	-2.072779	2.602066
H	0.268011	-1.272907	2.303704
H	2.924027	-3.278854	0.660937
H	-2.158762	1.648046	-1.078291
H	2.711426	-1.183219	-3.054605
H	3.758296	-2.898356	-1.627354
H	0.480769	1.392013	-1.978400
H	1.290371	0.635053	-3.343451
H	-0.315170	0.106653	-2.869293
H	0.845302	-4.239619	1.787121
H	-0.688441	-3.450904	1.433232
H	-0.123315	-3.572542	3.096687
H	-3.800202	1.884013	-2.900514
H	-2.520814	0.769563	-3.368310
H	-4.107063	0.147709	-2.891723
H	-3.779680	1.075087	0.761952
H	-4.851692	0.337433	-0.434588
H	-4.514111	2.069135	-0.476959
H	1.824921	1.625164	0.036682
H	1.914923	0.813749	1.596205

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	1.776280
O2	C8	1.392209
O2	C11	1.428199
O3	C13	1.213823
N4	C8	1.457343
N4	C13	1.360863
N4	C5	1.429744
C5	C7	1.401567
C5	C6	1.399797
C6	C10	1.393336
C6	C9	1.506283
C7	C15	1.499771
C7	C12	1.390939
C8	H21	1.089226
C8	H20	1.091573
C9	C16	1.526767
C9	H22	1.092912
C9	H23	1.090097
C10	H24	1.083866
C10	C14	1.382958
C11	H25	1.096456
C11	C17	1.516081
C11	C18	1.520350
C12	H26	1.083241
C12	C14	1.386405
C13	C19	1.522448
C14	H27	1.082693
C15	H28	1.090537
C15	H29	1.089305
C15	H30	1.090494
C16	H31	1.090827
C16	H33	1.090772
C16	H32	1.090562
C17	H35	1.091214
C17	H34	1.090382
C17	H36	1.092205
C18	H39	1.090895
C18	H37	1.090265
C18	H38	1.091896
C19	H40	1.089023
C19	H41	1.090113

Solvation input


CPCM Dielectric	-0.02636672Eh
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	-1250.37147430	Eh
Nuclear Repulsion	1679.44401578	Eh
Electronic Energy	-2929.81549008	Eh
One Electron Energy	-5046.21223654	Eh
Two Electron Energy	2116.39674646	Eh
Potential Energy	-2496.39606786	Eh
Kinetic Energy	1246.02459356	Eh
Virial Ratio	2.00348860
Dispersion correction	-0.023118512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.62778	15.55206	0.92427
y	-15.27557	13.63009	-1.64548
z	-10.49789	9.72483	-0.77306
μ [Debye]			5.18397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3714743	Eh
Final Single Point Energy	-1250.39459281
CPCM Dielectric	-0.02636672	Eh
Nuclear Repulsion	1679.44401578	Eh
Dispersion correction	-0.023118512	Eh

Report data

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