carpropamid_CONF1_gas

Title:	carpropamid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400214
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_CONF1_gas
Cl	3.394786	1.896560	-1.200561
Cl	0.563950	1.591466	-0.687744
Cl	-5.256529	1.220282	0.081797
O	1.071350	-1.386170	2.003215
N	0.755483	-1.532267	-0.233713
C	2.461000	-0.044226	0.619307
C	2.432989	1.270969	1.362013
C	2.184465	1.241532	-0.108000
C	3.806071	-0.736489	0.455705
C	1.340265	-1.029026	0.875793
C	1.375578	1.662015	2.358089
C	3.931595	-1.607544	-0.786850
C	-0.426982	-2.377576	-0.183901
C	-1.675415	-1.518467	-0.142599
C	-0.389299	-3.375886	-1.331353
C	-2.183948	-1.107907	1.086350
C	-2.297728	-1.062482	-1.299031
C	-3.282695	-0.267707	1.164359
C	-3.397767	-0.221449	-1.239026
C	-3.883838	0.173229	-0.003326
H	3.422117	1.638214	1.622294
H	3.971179	-1.335485	1.354895
H	4.593047	0.019432	0.447711
H	1.604961	1.226137	3.328788
H	1.353130	2.746694	2.464904
H	0.378758	1.331440	2.078464
H	4.941029	-2.011906	-0.861487
H	3.242854	-2.451027	-0.769544
H	3.744848	-1.032098	-1.694081
H	0.937713	-1.066290	-1.108386
H	-0.366855	-2.933112	0.752519
H	-0.334237	-2.888564	-2.306812
H	0.484123	-4.020363	-1.238569
H	-1.280065	-4.002821	-1.326069
H	-1.707370	-1.442124	1.998997
H	-1.934286	-1.361427	-2.274390
H	-3.668826	0.041368	2.126048
H	-3.873602	0.123131	-2.146680

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	1.757165
Cl2	C8	1.756310
Cl3	C20	1.728539
O4	C10	1.212826
N5	C10	1.351379
N5	H30	1.007668
N5	C13	1.454391
C6	C7	1.510674
C6	C8	1.502871
C6	C9	1.521581
C6	C10	1.513824
C7	H21	1.086733
C7	C8	1.491164
C7	C11	1.504394
C9	H22	1.092977
C9	C12	1.522641
C9	H23	1.091243
C11	H24	1.088514
C11	H25	1.090157
C11	H26	1.086793
C12	H28	1.089095
C12	H27	1.089971
C12	H29	1.090450
C13	H31	1.090467
C13	C14	1.516034
C13	C15	1.521410
C14	C16	1.391934
C14	C17	1.390155
C15	H33	1.089415
C15	H32	1.091803
C15	H34	1.089284
C16	C18	1.385376
C16	H35	1.082475
C17	C19	1.386010
C17	H36	1.082951
C18	C20	1.385383
C18	H37	1.081420
C19	C20	1.385276
C19	H38	1.081198

Total SCF energy

	Value	Units
Total Energy	-2093.11038344	Eh
Nuclear Repulsion	2051.27024516	Eh
Electronic Energy	-4144.38062860	Eh
One Electron Energy	-6953.95840918	Eh
Two Electron Energy	2809.57778058	Eh
Potential Energy	-4181.04685805	Eh
Kinetic Energy	2087.93647461	Eh
Virial Ratio	2.00247800
Dispersion correction	-0.023034509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.41648	-15.72419	0.69229
y	-22.59856	21.97239	-0.62617
z	4.70565	-5.23054	-0.52489
μ [Debye]			2.72205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.11038344	Eh
Final Single Point Energy	-2093.13341795
Nuclear Repulsion	2051.27024516	Eh
Dispersion correction	-0.023034509	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License