carpropamid_CONF57_octanol

Title:	carpropamid_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400161
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_CONF57_octanol
Cl	3.750816	1.605783	-1.577758
Cl	0.895275	1.855481	-1.232085
Cl	-5.648033	0.754612	0.571065
O	0.543291	-0.670768	1.706368
N	0.668526	-1.316036	-0.449538
C	2.387350	0.122965	0.404996
C	2.561125	1.510037	0.979740
C	2.398326	1.325152	-0.490244
C	3.587529	-0.812644	0.426215
C	1.094002	-0.626959	0.616500
C	1.552825	2.244316	1.819243
C	3.684177	-1.614009	1.716738
C	-0.485970	-2.196115	-0.406563
C	-1.769259	-1.436456	-0.151252
C	-0.556022	-2.979810	-1.709397
C	-2.624297	-1.825711	0.871253
C	-2.132704	-0.355281	-0.947921
C	-3.821174	-1.162338	1.100127
C	-3.319959	0.325051	-0.730626
C	-4.158101	-0.088488	0.293949
H	3.586239	1.716029	1.275871
H	4.498083	-0.224687	0.308461
H	3.541666	-1.487736	-0.432006
H	1.653165	1.950953	2.863831
H	1.738966	3.317441	1.758059
H	0.522413	2.067198	1.522909
H	3.690634	-0.963390	2.592373
H	2.865025	-2.324089	1.831892
H	4.610535	-2.189572	1.728139
H	1.160456	-1.214725	-1.324879
H	-0.344997	-2.906739	0.413077
H	-0.695848	-2.319967	-2.567401
H	0.356638	-3.557015	-1.865900
H	-1.391786	-3.677490	-1.684302
H	-2.356363	-2.659967	1.508771
H	-1.484942	-0.027907	-1.751590
H	-4.473577	-1.477440	1.903415
H	-3.586487	1.166393	-1.356190

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	1.758030
Cl2	C8	1.758050
Cl3	C20	1.734217
O4	C10	1.221890
N5	C10	1.338766
N5	H30	1.009198
N5	C13	1.452325
C6	C7	1.511455
C6	C8	1.498943
C6	C10	1.509924
C6	C9	1.521921
C7	H21	1.086731
C7	C8	1.490483
C7	C11	1.503529
C9	H22	1.090261
C9	H23	1.092884
C9	C12	1.522162
C11	H24	1.089630
C11	H25	1.090866
C11	H26	1.086708
C12	H27	1.090909
C12	H28	1.090176
C12	H29	1.090661
C13	C14	1.512976
C13	H31	1.093924
C13	C15	1.521993
C14	C17	1.391299
C14	C16	1.388570
C15	H33	1.091149
C15	H32	1.091382
C15	H34	1.088985
C16	H35	1.083606
C16	C18	1.387430
C17	H36	1.082891
C17	C19	1.385512
C18	C20	1.384412
C18	H37	1.081753
C19	C20	1.386813
C19	H38	1.081769

Solvation input


CPCM Dielectric	-0.02778246Eh
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	-2093.13685912	Eh
Nuclear Repulsion	2025.61501419	Eh
Electronic Energy	-4118.75187331	Eh
One Electron Energy	-6903.20965170	Eh
Two Electron Energy	2784.45777839	Eh
Potential Energy	-4181.03794163	Eh
Kinetic Energy	2087.90108251	Eh
Virial Ratio	2.00250767
Dispersion correction	-0.022210144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.26162	-13.71208	1.54954
y	-20.12853	18.79862	-1.32991
z	9.56873	-10.58873	-1.02000
μ [Debye]			5.80184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13685912	Eh
Final Single Point Energy	-2093.15906926
CPCM Dielectric	-0.02778246	Eh
Nuclear Repulsion	2025.61501419	Eh
Dispersion correction	-0.022210144	Eh

Report data

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