carpropamid_CONF98_octanol

Title:	carpropamid_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400148
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_CONF98_octanol
Cl	4.320373	1.879910	0.638215
Cl	3.902748	-0.911940	1.257416
Cl	-6.125434	1.071108	-0.375151
O	0.805189	-0.587230	1.647913
N	0.229334	-1.059317	-0.487948
C	1.939508	0.571947	-0.107617
C	2.978886	0.175267	-1.141194
C	3.378062	0.440116	0.270501
C	1.308439	1.952996	-0.226043
C	0.957393	-0.431727	0.447389
C	3.104883	-1.186734	-1.767690
C	0.831973	2.548124	1.091124
C	-0.897611	-1.924085	-0.192667
C	-2.198913	-1.150835	-0.224810
C	-0.913614	-3.095799	-1.164103
C	-2.574228	-0.442229	-1.364215
C	-3.054313	-1.149453	0.869174
C	-3.776370	0.243080	-1.417076
C	-4.264726	-0.468879	0.834997
C	-4.615109	0.221216	-0.312391
H	3.231528	0.981365	-1.824365
H	0.469771	1.875195	-0.923714
H	2.024257	2.627182	-0.698395
H	4.133217	-1.349948	-2.092405
H	2.833300	-2.002000	-1.100573
H	2.470352	-1.253575	-2.652307
H	-0.020751	2.010886	1.504641
H	1.622124	2.553662	1.842396
H	0.517817	3.581145	0.937638
H	0.404956	-0.842588	-1.458099
H	-0.751176	-2.314063	0.815039
H	-1.006090	-2.760745	-2.199237
H	0.003199	-3.679805	-1.074886
H	-1.755686	-3.753719	-0.950973
H	-1.929124	-0.420128	-2.235011
H	-2.780888	-1.689878	1.767589
H	-4.055127	0.785208	-2.310817
H	-4.919775	-0.480331	1.695842

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	1.759594
Cl2	C8	1.754238
Cl3	C20	1.734167
O4	C10	1.220084
N5	H30	1.009459
N5	C13	1.450869
N5	C10	1.341191
C6	C9	1.523013
C6	C8	1.493248
C6	C10	1.509948
C6	C7	1.518533
C7	C11	1.504466
C7	C8	1.490761
C7	H21	1.086437
C9	H23	1.090889
C9	H22	1.093692
C9	C12	1.521882
C11	H25	1.087870
C11	H24	1.090665
C11	H26	1.090708
C12	H28	1.090311
C12	H29	1.090589
C12	H27	1.089385
C13	C14	1.514046
C13	H31	1.090412
C13	C15	1.522123
C14	C17	1.388709
C14	C16	1.393279
C15	H33	1.090674
C15	H32	1.091932
C15	H34	1.089664
C16	H35	1.083943
C16	C18	1.384770
C17	H36	1.083499
C17	C19	1.389046
C18	H37	1.081842
C18	C20	1.387188
C19	C20	1.384015
C19	H38	1.081792

Solvation input


CPCM Dielectric	-0.03199826Eh
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	-2093.13532890	Eh
Nuclear Repulsion	1981.92696694	Eh
Electronic Energy	-4075.06229584	Eh
One Electron Energy	-6815.41283535	Eh
Two Electron Energy	2740.35053951	Eh
Potential Energy	-4181.03167163	Eh
Kinetic Energy	2087.89634273	Eh
Virial Ratio	2.00250922
Dispersion correction	-0.021352672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.23792	1.96238	-0.27554
y	-8.40714	7.74423	-0.66291
z	-12.66443	9.74125	-2.92318
μ [Debye]			7.65093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.1353289	Eh
Final Single Point Energy	-2093.15668158
CPCM Dielectric	-0.03199826	Eh
Nuclear Repulsion	1981.92696694	Eh
Dispersion correction	-0.021352672	Eh

Report data

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