carpropamid_CONF6_octanol

Title:	carpropamid_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400158
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_CONF6_octanol
Cl	3.344499	1.867886	-1.271446
Cl	0.558185	1.651125	-0.523732
Cl	-5.315953	1.198938	-0.031561
O	1.050431	-1.282573	2.063250
N	0.742697	-1.514640	-0.162517
C	2.493571	-0.054760	0.616947
C	2.572662	1.259432	1.364285
C	2.210515	1.243583	-0.080405
C	3.803589	-0.786179	0.356752
C	1.344367	-0.989826	0.913629
C	1.622585	1.715707	2.436381
C	3.841483	-1.634782	-0.906032
C	-0.443944	-2.352035	-0.083844
C	-1.686625	-1.485694	-0.083978
C	-0.430059	-3.377521	-1.206255
C	-2.435468	-1.326992	1.075387
C	-2.077870	-0.793725	-1.227942
C	-3.554436	-0.505031	1.102563
C	-3.191066	0.030262	-1.220853
C	-3.922019	0.168067	-0.049857
H	3.595066	1.578076	1.547619
H	4.008552	-1.409863	1.231066
H	4.608750	-0.050754	0.324834
H	1.955561	1.346035	3.405669
H	1.619534	2.805203	2.483246
H	0.597782	1.385159	2.289743
H	3.198698	-2.511296	-0.837595
H	3.544170	-1.065018	-1.787548
H	4.856758	-1.992933	-1.079024
H	1.003827	-1.175350	-1.076739
H	-0.398429	-2.885899	0.865654
H	0.447940	-4.019247	-1.126337
H	-1.315094	-4.010734	-1.149353
H	-0.416704	-2.910008	-2.192430
H	-2.146609	-1.851037	1.978512
H	-1.511737	-0.888314	-2.146833
H	-4.126469	-0.392325	2.013838
H	-3.483300	0.559514	-2.118209

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	1.759049
Cl2	C8	1.758643
Cl3	C20	1.733806
O4	C10	1.222182
N5	C10	1.339973
N5	H30	1.009509
N5	C13	1.454488
C6	C7	1.513892
C6	C8	1.500705
C6	C9	1.522768
C6	C10	1.510973
C7	H21	1.086488
C7	C8	1.489473
C7	C11	1.503404
C9	H22	1.093351
C9	C12	1.521902
C9	H23	1.090941
C11	H24	1.089518
C11	H25	1.090508
C11	H26	1.086732
C12	H27	1.089097
C12	H29	1.090404
C12	H28	1.090915
C13	C14	1.514861
C13	H31	1.090243
C13	C15	1.520402
C14	C16	1.389273
C14	C17	1.393035
C15	H34	1.091461
C15	H33	1.089717
C15	H32	1.090450
C16	H35	1.083373
C16	C18	1.388686
C17	H36	1.083427
C17	C19	1.384995
C18	C20	1.384287
C18	H37	1.081826
C19	C20	1.387269
C19	H38	1.082015

Solvation input


CPCM Dielectric	-0.02555530Eh
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	-2093.13498418	Eh
Nuclear Repulsion	2046.89141326	Eh
Electronic Energy	-4140.02639743	Eh
One Electron Energy	-6945.44213188	Eh
Two Electron Energy	2805.41573445	Eh
Potential Energy	-4181.02962221	Eh
Kinetic Energy	2087.89463803	Eh
Virial Ratio	2.00250987
Dispersion correction	-0.022830567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.15418	-15.98920	1.16498
y	-22.81082	21.79903	-1.01179
z	4.76313	-5.83517	-1.07205
μ [Debye]			4.77573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13498418	Eh
Final Single Point Energy	-2093.15781474
CPCM Dielectric	-0.0255553	Eh
Nuclear Repulsion	2046.89141326	Eh
Dispersion correction	-0.022830567	Eh

Report data

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