carpropamid_CONF119_octanol

Title:	carpropamid_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400185
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_CONF119_octanol
Cl	3.907542	2.265588	-0.169693
Cl	3.099993	0.983967	2.288117
Cl	-5.640925	0.628358	-1.666113
O	0.181012	0.457197	1.371220
N	0.406086	-1.517178	0.306741
C	1.985588	0.211041	-0.187084
C	3.331435	-0.481928	-0.074201
C	3.117642	0.860394	0.538564
C	1.562924	0.725185	-1.556931
C	0.791708	-0.266503	0.602090
C	3.589226	-1.708257	0.757567
C	0.582195	1.886969	-1.516773
C	-0.845081	-2.077962	0.783593
C	-2.035815	-1.373255	0.169189
C	-0.868279	-3.570485	0.484976
C	-3.060443	-0.886466	0.969568
C	-2.137091	-1.218565	-1.210681
C	-4.174425	-0.270661	0.415929
C	-3.238483	-0.601634	-1.782155
C	-4.253415	-0.135931	-0.959358
H	3.908024	-0.458660	-0.994815
H	1.125663	-0.113189	-2.106405
H	2.452963	1.011425	-2.118665
H	3.395994	-2.606282	0.169785
H	4.635490	-1.737853	1.064682
H	2.977354	-1.762251	1.655835
H	0.409115	2.261693	-2.526400
H	-0.388161	1.599728	-1.111366
H	0.963326	2.715844	-0.919389
H	0.936052	-2.042501	-0.373456
H	-0.889474	-1.944784	1.867575
H	-0.812139	-3.766311	-0.587720
H	-0.032943	-4.077353	0.970492
H	-1.790888	-4.014410	0.856971
H	-2.995818	-0.983543	2.046743
H	-1.348891	-1.580168	-1.860813
H	-4.963033	0.103466	1.054945
H	-3.302612	-0.489028	-2.856189

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	1.760721
Cl2	C8	1.754000
Cl3	C20	1.734596
O4	C10	1.219939
N5	C10	1.341687
N5	H30	1.009701
N5	C13	1.451649
C6	C8	1.493242
C6	C9	1.522981
C6	C7	1.517977
C6	C10	1.508706
C7	H21	1.086520
C7	C11	1.504054
C7	C8	1.490978
C9	H23	1.090710
C9	C12	1.520916
C9	H22	1.093613
C11	H24	1.090539
C11	H25	1.090809
C11	H26	1.088204
C12	H29	1.090487
C12	H27	1.090744
C12	H28	1.090162
C13	C15	1.522280
C13	H31	1.093034
C13	C14	1.513919
C14	C17	1.392202
C14	C16	1.388320
C15	H34	1.089338
C15	H33	1.091067
C15	H32	1.091868
C16	H35	1.083470
C16	C18	1.388052
C17	H36	1.083830
C17	C19	1.385731
C18	C20	1.384126
C18	H37	1.081765
C19	C20	1.387069
C19	H38	1.081823

Solvation input


CPCM Dielectric	-0.03318418Eh
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	-2093.13574979	Eh
Nuclear Repulsion	2005.45314116	Eh
Electronic Energy	-4098.58889096	Eh
One Electron Energy	-6862.88744985	Eh
Two Electron Energy	2764.29855889	Eh
Potential Energy	-4181.02804241	Eh
Kinetic Energy	2087.89229262	Eh
Virial Ratio	2.00251136
Dispersion correction	-0.022334173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.43781	-1.53275	0.90507
y	-21.92831	18.90130	-3.02701
z	-6.21376	4.73692	-1.47684
μ [Debye]			8.86465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13574979	Eh
Final Single Point Energy	-2093.15808397
CPCM Dielectric	-0.03318418	Eh
Nuclear Repulsion	2005.45314116	Eh
Dispersion correction	-0.022334173	Eh

Report data

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