carpropamid_CONF87_octanol

Title:	carpropamid_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400151
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_CONF87_octanol
Cl	4.740138	0.916988	1.089911
Cl	3.952928	-0.909711	-1.004963
Cl	-6.204938	0.402139	1.137279
O	1.307627	-1.721598	0.647628
N	0.135630	-0.391210	-0.763334
C	2.021180	0.528200	0.423576
C	2.574045	1.482358	-0.620617
C	3.450320	0.444967	-0.006091
C	1.673126	1.095020	1.791464
C	1.133234	-0.648341	0.092222
C	2.250452	1.496974	-2.090226
C	0.259089	1.655987	1.850359
C	-0.901113	-1.339739	-1.133123
C	-2.235129	-0.904390	-0.566701
C	-0.945266	-1.510791	-2.646391
C	-2.812406	0.303953	-0.951137
C	-2.908542	-1.698655	0.352939
C	-4.029330	0.713638	-0.431688
C	-4.131298	-1.306970	0.881397
C	-4.680186	-0.100141	0.483800
H	2.742192	2.478136	-0.219306
H	2.378607	1.887431	2.042245
H	1.800754	0.313609	2.544272
H	1.362385	2.103455	-2.273940
H	3.073466	1.952221	-2.641902
H	2.075281	0.509700	-2.510886
H	0.084837	2.128469	2.817452
H	0.097203	2.414343	1.082179
H	-0.502697	0.885546	1.727823
H	0.055796	0.543101	-1.135754
H	-0.632246	-2.294486	-0.682479
H	-1.158492	-0.568370	-3.154258
H	0.009367	-1.886584	-3.015741
H	-1.719872	-2.224039	-2.927796
H	-2.315107	0.946546	-1.668566
H	-2.477922	-2.641706	0.667698
H	-4.464221	1.655217	-0.739502
H	-4.642879	-1.938197	1.595654

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	1.757172
Cl2	C8	1.756563
Cl3	C20	1.733260
O4	C10	1.220971
N5	C10	1.339144
N5	H30	1.008963
N5	C13	1.453027
C6	C9	1.521034
C6	C10	1.510792
C6	C8	1.494651
C6	C7	1.518689
C7	H21	1.086691
C7	C11	1.504884
C7	C8	1.490530
C9	C12	1.522384
C9	H22	1.090188
C9	H23	1.092525
C11	H24	1.090978
C11	H25	1.090389
C11	H26	1.087359
C12	H27	1.090354
C12	H28	1.091518
C12	H29	1.090373
C13	C14	1.513262
C13	H31	1.089455
C13	C15	1.523545
C14	C16	1.393245
C14	C17	1.389273
C15	H34	1.089920
C15	H33	1.090396
C15	H32	1.091582
C16	H35	1.083945
C16	C18	1.385126
C17	H36	1.083445
C17	C19	1.388459
C18	H37	1.081874
C18	C20	1.387072
C19	H38	1.081816
C19	C20	1.384123

Solvation input


CPCM Dielectric	-0.03131058Eh
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	-2093.13531793	Eh
Nuclear Repulsion	1981.38418744	Eh
Electronic Energy	-4074.51950537	Eh
One Electron Energy	-6813.95464877	Eh
Two Electron Energy	2739.43514340	Eh
Potential Energy	-4181.03003664	Eh
Kinetic Energy	2087.89471871	Eh
Virial Ratio	2.00250999
Dispersion correction	-0.021753160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.10968	6.05508	-1.05460
y	5.67125	-3.81165	1.85960
z	-9.74024	8.11285	-1.62738
μ [Debye]			6.82920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13531793	Eh
Final Single Point Energy	-2093.15707109
CPCM Dielectric	-0.03131058	Eh
Nuclear Repulsion	1981.38418744	Eh
Dispersion correction	-0.021753160	Eh

Report data

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