propisochlor_CONF117_octanol

Title:	propisochlor_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366211
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_CONF117_octanol
Cl	1.312315	2.898876	2.208941
O	-2.186116	-0.466694	-1.256358
O	-0.796207	2.398895	0.309239
N	-0.080673	0.447265	-0.593361
C	0.894918	-0.595136	-0.641092
C	0.768895	-1.726333	0.171012
C	1.941466	-0.466956	-1.566982
C	-1.143100	0.394998	-1.586408
C	-0.319229	-1.883164	1.201907
C	1.705818	-2.748331	0.016551
C	-3.145785	-0.001956	-0.305640
C	2.858166	-1.503734	-1.680258
C	0.016969	1.498680	0.262532
C	2.735279	-2.643546	-0.900095
C	2.077839	0.754623	-2.426721
C	0.210760	-2.178498	2.601831
C	-3.993933	1.134377	-0.854327
C	-3.997756	-1.201563	0.058364
C	1.242515	1.465951	1.163215
H	-0.714715	0.000334	-2.507775
H	-1.478531	1.413826	-1.785833
H	-0.937292	-0.988340	1.245858
H	-0.984327	-2.694403	0.892887
H	1.621908	-3.642684	0.621881
H	-2.633977	0.344731	0.600638
H	3.673091	-1.418402	-2.388759
H	3.449885	-3.450036	-1.004861
H	1.334335	0.771103	-3.227029
H	1.957694	1.679944	-1.862167
H	3.058393	0.782903	-2.900183
H	0.752329	-3.123303	2.650662
H	-0.614807	-2.241162	3.311924
H	0.883795	-1.392655	2.948698
H	-3.411324	2.028489	-1.078103
H	-4.519526	0.831592	-1.762277
H	-4.741638	1.423994	-0.114788
H	-3.393583	-2.015724	0.461505
H	-4.544220	-1.578551	-0.808847
H	-4.728860	-0.925133	0.818397
H	2.158370	1.433952	0.573481
H	1.230159	0.585678	1.804561

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	1.775300
O2	C11	1.428569
O2	C8	1.392598
O3	C13	1.214011
N4	C13	1.359250
N4	C8	1.455206
N4	C5	1.428515
C5	C7	1.403198
C5	C6	1.398214
C6	C10	1.395049
C6	C9	1.507101
C7	C15	1.500001
C7	C12	1.388553
C8	H20	1.090042
C8	H21	1.091006
C9	H22	1.088413
C9	H23	1.093598
C9	C16	1.525745
C10	C14	1.382393
C10	H24	1.083205
C11	C18	1.515721
C11	C17	1.520416
C11	H25	1.097032
C12	H26	1.083216
C12	C14	1.386696
C13	C19	1.521271
C14	H27	1.082619
C15	H30	1.089244
C15	H29	1.090585
C15	H28	1.092503
C16	H33	1.091257
C16	H31	1.090109
C16	H32	1.090743
C17	H36	1.090806
C17	H34	1.090388
C17	H35	1.091925
C18	H39	1.090219
C18	H37	1.091057
C18	H38	1.092153
C19	H41	1.089201
C19	H40	1.089771

Solvation input


CPCM Dielectric	-0.02760793Eh
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	-1250.37178806	Eh
Nuclear Repulsion	1688.17122493	Eh
Electronic Energy	-2938.54301299	Eh
One Electron Energy	-5063.65008363	Eh
Two Electron Energy	2125.10707065	Eh
Potential Energy	-2496.40728811	Eh
Kinetic Energy	1246.03550005	Eh
Virial Ratio	2.00348007
Dispersion correction	-0.023343486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.10489	14.93486	0.82996
y	-16.04178	14.32542	-1.71636
z	-6.10008	5.44819	-0.65189
μ [Debye]			5.12139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.37178806	Eh
Final Single Point Energy	-1250.39513154
CPCM Dielectric	-0.02760793	Eh
Nuclear Repulsion	1688.17122493	Eh
Dispersion correction	-0.023343486	Eh

Report data

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