carpropamid_CONF76_octanol

Title:	carpropamid_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400157
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_CONF76_octanol
Cl	4.359182	1.684955	1.136083
Cl	3.686576	-1.124186	1.262113
Cl	-6.057104	1.059149	-0.471469
O	0.533942	-0.339414	1.740055
N	0.300903	-1.020318	-0.399714
C	1.912452	0.705638	0.117391
C	2.955476	0.411189	-0.948444
C	3.328961	0.414964	0.494084
C	1.383325	2.127476	0.222655
C	0.865099	-0.285223	0.565770
C	3.061535	-0.817948	-1.810842
C	0.135495	2.350951	-0.620734
C	-0.821819	-1.911328	-0.168292
C	-2.132807	-1.157181	-0.232866
C	-0.774185	-3.055740	-1.169606
C	-2.479955	-0.443119	-1.377603
C	-3.016081	-1.165610	0.838230
C	-3.681526	0.240057	-1.457735
C	-4.227467	-0.488635	0.775865
C	-4.548936	0.209002	-0.375466
H	3.266293	1.310746	-1.472993
H	2.159098	2.823990	-0.096278
H	1.171937	2.352547	1.270556
H	2.437108	-0.710594	-2.699042
H	4.090537	-0.932972	-2.153435
H	2.776175	-1.737856	-1.306272
H	0.297884	2.071661	-1.663404
H	-0.722383	1.788299	-0.250813
H	-0.143114	3.404992	-0.603807
H	0.567580	-0.849139	-1.357144
H	-0.708896	-2.325960	0.834451
H	-0.846010	-2.696991	-2.198332
H	0.156247	-3.615766	-1.068052
H	-1.601910	-3.743045	-0.998424
H	-1.808516	-0.410717	-2.227933
H	-2.763888	-1.709354	1.740783
H	-3.937171	0.789213	-2.354074
H	-4.904645	-0.505774	1.619359

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	1.756814
Cl2	C8	1.756912
Cl3	C20	1.733937
O4	C10	1.221289
N5	C10	1.338223
N5	H30	1.008509
N5	C13	1.451881
C6	C7	1.520067
C6	C9	1.520750
C6	C8	1.494285
C6	C10	1.509900
C7	H21	1.086721
C7	C8	1.490098
C7	C11	1.505243
C9	H23	1.092446
C9	H22	1.090263
C9	C12	1.522605
C11	H26	1.087314
C11	H25	1.090617
C11	H24	1.091024
C12	H28	1.090584
C12	H29	1.090372
C12	H27	1.091574
C13	H31	1.090947
C13	C15	1.521374
C13	C14	1.513802
C14	C17	1.388341
C14	C16	1.393133
C15	H33	1.090709
C15	H32	1.091850
C15	H34	1.089413
C16	H35	1.083947
C16	C18	1.384530
C17	C19	1.389115
C17	H36	1.083449
C18	H37	1.081827
C18	C20	1.387325
C19	C20	1.384053
C19	H38	1.081825

Solvation input


CPCM Dielectric	-0.03181504Eh
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	-2093.13620667	Eh
Nuclear Repulsion	1995.43252526	Eh
Electronic Energy	-4088.56873193	Eh
One Electron Energy	-6842.35438948	Eh
Two Electron Energy	2753.78565755	Eh
Potential Energy	-4181.03576362	Eh
Kinetic Energy	2087.89955695	Eh
Virial Ratio	2.00250809
Dispersion correction	-0.022270000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60925	2.71742	0.10817
y	-6.53573	5.93967	-0.59605
z	-17.14502	14.19553	-2.94949
μ [Debye]			7.65350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13620667	Eh
Final Single Point Energy	-2093.15847667
CPCM Dielectric	-0.03181504	Eh
Nuclear Repulsion	1995.43252526	Eh
Dispersion correction	-0.022270000	Eh

Report data

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