carpropamid_CONF43_octanol

Title:	carpropamid_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400170
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_CONF43_octanol
Cl	2.893813	2.232628	-1.293558
Cl	0.520409	1.822203	0.306600
Cl	-5.430509	1.082281	-0.463592
O	1.400590	-1.413043	1.916203
N	0.728238	-1.419702	-0.245405
C	2.596687	-0.055033	0.341855
C	3.029085	1.059973	1.268227
C	2.200595	1.365080	0.068629
C	3.662140	-0.722349	-0.513174
C	1.504136	-1.009797	0.767860
C	2.547544	1.293245	2.674164
C	4.332245	-1.884306	0.204723
C	-0.436946	-2.274681	-0.094350
C	-1.700361	-1.445868	-0.190817
C	-0.399908	-3.405987	-1.111455
C	-2.052105	-0.818939	-1.384183
C	-2.520588	-1.270875	0.916256
C	-3.194554	-0.041723	-1.475690
C	-3.671307	-0.496600	0.844104
C	-3.997603	0.111987	-0.355394
H	4.076180	1.319841	1.137221
H	4.419644	0.015195	-0.779603
H	3.222224	-1.064526	-1.453646
H	3.114735	0.674722	3.369219
H	2.717346	2.335604	2.946414
H	1.493432	1.076378	2.820403
H	3.643008	-2.707134	0.398775
H	5.144703	-2.282045	-0.403870
H	4.758240	-1.570720	1.159008
H	0.868632	-0.997115	-1.152368
H	-0.385385	-2.707545	0.904328
H	0.491611	-4.016942	-0.967153
H	-1.272131	-4.049677	-0.997504
H	-0.391293	-3.033466	-2.137240
H	-1.432681	-0.931178	-2.266440
H	-2.265581	-1.744860	1.856525
H	-3.453574	0.437690	-2.410315
H	-4.299432	-0.372360	1.716076

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	1.757482
Cl2	C8	1.757446
Cl3	C20	1.733896
O4	C10	1.221483
N5	H30	1.010382
N5	C13	1.453087
N5	C10	1.340427
C6	C10	1.512191
C6	C9	1.520387
C6	C7	1.512736
C6	C8	1.499421
C7	C11	1.504313
C7	H21	1.086785
C7	C8	1.489470
C9	H22	1.090306
C9	C12	1.521368
C9	H23	1.093206
C11	H25	1.090626
C11	H26	1.086080
C11	H24	1.089669
C12	H28	1.090261
C12	H27	1.090756
C12	H29	1.091086
C13	H31	1.089673
C13	C14	1.514085
C13	C15	1.521752
C14	C17	1.388886
C14	C16	1.393157
C15	H34	1.091367
C15	H33	1.089998
C15	H32	1.090365
C16	H35	1.083818
C16	C18	1.384784
C17	C19	1.388835
C17	H36	1.083419
C18	H37	1.081874
C18	C20	1.386931
C19	C20	1.384067
C19	H38	1.081809

Solvation input


CPCM Dielectric	-0.02717184Eh
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	-2093.13616432	Eh
Nuclear Repulsion	2024.97048987	Eh
Electronic Energy	-4118.10665419	Eh
One Electron Energy	-6901.61877479	Eh
Two Electron Energy	2783.51212060	Eh
Potential Energy	-4181.03196795	Eh
Kinetic Energy	2087.89580364	Eh
Virial Ratio	2.00250988
Dispersion correction	-0.021874677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.74136	-20.61035	1.13102
y	-25.50618	24.51337	-0.99280
z	5.36270	-6.64421	-1.28151
μ [Debye]			5.02423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13616432	Eh
Final Single Point Energy	-2093.15803899
CPCM Dielectric	-0.02717184	Eh
Nuclear Repulsion	2024.97048987	Eh
Dispersion correction	-0.021874677	Eh

Report data

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