carpropamid_CONF9_water

Title:	carpropamid_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400111
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_CONF9_water
Cl	3.371976	1.850388	-1.271441
Cl	0.556502	1.593303	-0.673351
Cl	-5.235011	1.249366	0.098057
O	0.989417	-1.269902	2.035082
N	0.757211	-1.565703	-0.190329
C	2.454660	-0.047824	0.612057
C	2.467652	1.285598	1.328281
C	2.186423	1.227546	-0.133325
C	3.791962	-0.754916	0.437188
C	1.314615	-0.999812	0.883051
C	1.445572	1.754761	2.328009
C	3.903574	-1.636271	-0.798614
C	-0.437858	-2.396186	-0.129260
C	-1.667256	-1.512126	-0.084142
C	-0.440012	-3.371408	-1.295222
C	-2.382261	-1.354850	1.096573
C	-2.072260	-0.795580	-1.208182
C	-3.481919	-0.508122	1.164106
C	-3.166119	0.052409	-1.161069
C	-3.862435	0.188862	0.030813
H	3.471649	1.627094	1.562984
H	3.969514	-1.348113	1.337413
H	4.579536	-0.001031	0.419093
H	1.443297	2.844423	2.358116
H	0.432878	1.425208	2.110716
H	1.706987	1.398873	3.323597
H	4.931955	-1.978915	-0.915187
H	3.274940	-2.522781	-0.734194
H	3.634492	-1.095887	-1.706871
H	1.043129	-1.249353	-1.106487
H	-0.393352	-2.971549	0.796074
H	0.422062	-4.035740	-1.237774
H	-1.339610	-3.984669	-1.272602
H	-0.406376	-2.858793	-2.257574
H	-2.086665	-1.899106	1.985106
H	-1.531480	-0.889528	-2.141806
H	-4.026347	-0.397358	2.092085
H	-3.468339	0.599112	-2.044068

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	1.757491
Cl2	C8	1.755576
Cl3	C20	1.735844
O4	C10	1.227142
N5	C10	1.335319
N5	H30	1.010531
N5	C13	1.456579
C6	C7	1.513658
C6	C8	1.501371
C6	C9	1.522805
C6	C10	1.509775
C7	H21	1.086147
C7	C8	1.489548
C7	C11	1.504732
C9	H22	1.092617
C9	C12	1.521989
C9	H23	1.090387
C11	H26	1.089123
C11	H24	1.090080
C11	H25	1.086909
C12	H28	1.088683
C12	H27	1.090212
C12	H29	1.090574
C13	C14	1.514931
C13	H31	1.090535
C13	C15	1.520043
C14	C16	1.389264
C14	C17	1.393173
C15	H34	1.090884
C15	H33	1.088980
C15	H32	1.089866
C16	H35	1.083089
C16	C18	1.389517
C17	H36	1.083016
C17	C19	1.384858
C18	C20	1.383811
C18	H37	1.081580
C19	C20	1.387104
C19	H38	1.081623

Solvation input


CPCM Dielectric	-0.03148890Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.12290470	Eh
Nuclear Repulsion	2053.09199492	Eh
Electronic Energy	-4146.21489962	Eh
One Electron Energy	-6957.93791609	Eh
Two Electron Energy	2811.72301647	Eh
Potential Energy	-4181.02369274	Eh
Kinetic Energy	2087.90078804	Eh
Virial Ratio	2.00250113
Dispersion correction	-0.023025134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.59538	-15.38250	1.21288
y	-22.59827	21.54013	-1.05814
z	4.76796	-6.00490	-1.23694
μ [Debye]			5.15976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.1229047	Eh
Final Single Point Energy	-2093.14592983
CPCM Dielectric	-0.0314889	Eh
Nuclear Repulsion	2053.09199492	Eh
Dispersion correction	-0.023025134	Eh

Report data

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