carpropamid_CONF92_octanol

Title:	carpropamid_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400150
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_CONF92_octanol
Cl	4.837993	1.116065	0.674334
Cl	3.893078	-1.247574	-0.689921
Cl	-6.323369	0.858640	0.485747
O	1.368892	-1.437126	1.301820
N	0.120185	-0.588238	-0.386179
C	2.075809	0.614828	0.341098
C	2.560130	1.181300	-0.983392
C	3.470998	0.363996	-0.132728
C	1.826176	1.594804	1.476996
C	1.165016	-0.585927	0.449814
C	2.140725	0.749399	-2.362667
C	0.427160	2.193187	1.434071
C	-0.904351	-1.617960	-0.426193
C	-2.267435	-1.000977	-0.203837
C	-0.823810	-2.396435	-1.734033
C	-3.029867	-1.350588	0.903825
C	-2.784404	-0.065683	-1.097521
C	-4.279838	-0.788005	1.123779
C	-4.026908	0.511058	-0.891958
C	-4.766863	0.142297	0.221745
H	2.758744	2.248173	-0.924227
H	2.557914	2.401117	1.420287
H	1.992690	1.088231	2.430542
H	1.927975	-0.313945	-2.446882
H	1.250026	1.297325	-2.674033
H	2.930988	0.987269	-3.075736
H	0.223564	2.663115	0.470082
H	-0.351792	1.452755	1.617393
H	0.325352	2.962383	2.200119
H	0.034124	0.172735	-1.042934
H	-0.698414	-2.299660	0.398469
H	-1.589862	-3.171550	-1.767509
H	-0.964437	-1.747246	-2.599914
H	0.149584	-2.879110	-1.828236
H	-2.648291	-2.074554	1.613735
H	-2.218354	0.228130	-1.974438
H	-4.859059	-1.073450	1.991682
H	-4.412033	1.238200	-1.594277

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	1.756597
Cl2	C8	1.756637
Cl3	C20	1.733654
O4	C10	1.221482
N5	H30	1.008867
N5	C13	1.453135
N5	C10	1.338119
C6	C8	1.494650
C6	C10	1.511018
C6	C7	1.519780
C6	C9	1.520833
C7	H21	1.086815
C7	C8	1.490401
C7	C11	1.504938
C9	H22	1.090320
C9	C12	1.522219
C9	H23	1.092517
C11	H26	1.090672
C11	H24	1.087683
C11	H25	1.091108
C12	H29	1.090347
C12	H27	1.091585
C12	H28	1.090235
C13	C14	1.512649
C13	C15	1.524125
C13	H31	1.089584
C14	C16	1.389405
C14	C17	1.393091
C15	H34	1.090571
C15	H33	1.091317
C15	H32	1.090303
C16	C18	1.388275
C16	H35	1.083374
C17	C19	1.385172
C17	H36	1.084307
C18	C20	1.384312
C18	H37	1.081772
C19	C20	1.387030
C19	H38	1.081808

Solvation input


CPCM Dielectric	-0.03117818Eh
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	-2093.13547501	Eh
Nuclear Repulsion	1976.91289129	Eh
Electronic Energy	-4070.04836630	Eh
One Electron Energy	-6804.92381616	Eh
Two Electron Energy	2734.87544986	Eh
Potential Energy	-4181.02878989	Eh
Kinetic Energy	2087.89331488	Eh
Virial Ratio	2.00251074
Dispersion correction	-0.021588825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.37267	5.29704	-1.07563
y	2.27958	-1.01136	1.26822
z	-7.98182	6.04798	-1.93384
μ [Debye]			6.48288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13547501	Eh
Final Single Point Energy	-2093.15706384
CPCM Dielectric	-0.03117818	Eh
Nuclear Repulsion	1976.91289129	Eh
Dispersion correction	-0.021588825	Eh

Report data

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