carpropamid_CONF46_octanol

Title:	carpropamid_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400168
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl3NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
carpropamid_CONF46_octanol
Cl	2.888582	2.194858	-1.417387
Cl	0.564824	1.855469	0.270794
Cl	-5.484140	1.037914	-0.428015
O	1.488645	-1.376128	1.927166
N	0.706650	-1.393955	-0.197119
C	2.620490	-0.048586	0.283530
C	3.092800	1.085004	1.167082
C	2.229228	1.367768	-0.013550
C	3.649737	-0.748972	-0.589050
C	1.539772	-0.987152	0.770505
C	2.656261	1.357261	2.580735
C	4.325654	-1.907366	0.129653
C	-0.449879	-2.247980	0.016610
C	-1.721754	-1.434999	-0.097978
C	-0.422191	-3.430208	-0.941600
C	-2.512601	-1.194778	1.018593
C	-2.113720	-0.890918	-1.318988
C	-3.672009	-0.435799	0.929534
C	-3.265603	-0.129837	-1.427751
C	-4.038346	0.090098	-0.297394
H	4.137639	1.331502	0.997946
H	4.409032	-0.028169	-0.893559
H	3.175131	-1.102524	-1.508222
H	3.241232	0.753835	3.274311
H	2.838951	2.405437	2.820583
H	1.605949	1.150046	2.764548
H	3.631224	-2.715625	0.362631
H	5.110928	-2.329281	-0.498130
H	4.788162	-1.582094	1.062790
H	0.811370	-0.988350	-1.116569
H	-0.377142	-2.628350	1.035085
H	-1.287546	-4.072772	-0.779195
H	-0.433278	-3.111225	-1.985166
H	0.476337	-4.026904	-0.781588
H	-2.225804	-1.603269	1.980192
H	-1.517807	-1.054041	-2.209434
H	-4.276178	-0.259887	1.809524
H	-3.554700	0.286744	-2.383396

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	C8	1.757721
Cl2	C8	1.757539
Cl3	C20	1.733706
O4	C10	1.221385
N5	H30	1.010381
N5	C13	1.453478
N5	C10	1.340103
C6	C10	1.511953
C6	C9	1.520291
C6	C7	1.512867
C6	C8	1.499133
C7	C11	1.504362
C7	H21	1.086764
C7	C8	1.489834
C9	H22	1.090326
C9	C12	1.521603
C9	H23	1.093219
C11	H25	1.090677
C11	H26	1.086223
C11	H24	1.089661
C12	H28	1.090311
C12	H27	1.090777
C12	H29	1.091082
C13	H31	1.089616
C13	C14	1.513848
C13	C15	1.522037
C14	C16	1.389200
C14	C17	1.393028
C15	H34	1.090414
C15	H33	1.091285
C15	H32	1.090001
C16	C18	1.388599
C16	H35	1.083416
C17	H36	1.083797
C17	C19	1.384886
C18	C20	1.384241
C18	H37	1.081826
C19	H38	1.081838
C19	C20	1.386799

Solvation input


CPCM Dielectric	-0.02707246Eh
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	-2093.13621949	Eh
Nuclear Repulsion	2020.72377116	Eh
Electronic Energy	-4113.85999065	Eh
One Electron Energy	-6893.09284890	Eh
Two Electron Energy	2779.23285825	Eh
Potential Energy	-4181.03055472	Eh
Kinetic Energy	2087.89433523	Eh
Virial Ratio	2.00251061
Dispersion correction	-0.021773919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.82376	-20.76883	1.05493
y	-25.38918	24.38859	-1.00058
z	5.74208	-6.99939	-1.25731
μ [Debye]			4.88586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13621949	Eh
Final Single Point Energy	-2093.15799341
CPCM Dielectric	-0.02707246	Eh
Nuclear Repulsion	2020.72377116	Eh
Dispersion correction	-0.021773919	Eh

Report data

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