carpropamid_CONF58_octanol

Title:	carpropamid_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400160
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_CONF58_octanol
Cl	3.772640	1.603229	-1.569255
Cl	0.916833	1.879973	-1.247572
Cl	-5.705146	0.721955	0.534230
O	0.511319	-0.629274	1.692403
N	0.649625	-1.291000	-0.457125
C	2.378772	0.134515	0.404758
C	2.560528	1.522057	0.977394
C	2.407859	1.335062	-0.493381
C	3.571976	-0.809218	0.445014
C	1.076158	-0.602797	0.609362
C	1.553750	2.269950	1.807135
C	3.659282	-1.583539	1.753174
C	-0.503988	-2.171883	-0.410879
C	-1.790740	-1.417693	-0.157253
C	-0.577988	-2.956170	-1.713627
C	-2.668760	-1.845166	0.830100
C	-2.141749	-0.313757	-0.927727
C	-3.876066	-1.197436	1.049157
C	-3.339670	0.351362	-0.719305
C	-4.200849	-0.100201	0.269492
H	3.585403	1.718818	1.281159
H	4.486183	-0.229273	0.316305
H	3.523727	-1.502069	-0.399392
H	1.736233	3.341929	1.723686
H	0.522426	2.083213	1.520219
H	1.661558	1.997736	2.856677
H	4.597566	-2.137515	1.797113
H	3.631816	-0.914865	2.614904
H	2.852386	-2.308480	1.864405
H	1.171694	-1.230159	-1.318727
H	-0.362214	-2.882720	0.408930
H	0.331214	-3.538616	-1.871515
H	-1.417625	-3.649264	-1.687058
H	-0.716208	-2.294915	-2.570884
H	-2.411380	-2.698069	1.446925
H	-1.476178	0.042709	-1.703806
H	-4.546560	-1.543129	1.824567
H	-3.596894	1.210493	-1.324459

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	1.758421
Cl2	C8	1.757524
Cl3	C20	1.734629
O4	C10	1.221770
N5	C10	1.339010
N5	H30	1.009265
N5	C13	1.452211
C6	C7	1.512025
C6	C8	1.499604
C6	C10	1.510727
C6	C9	1.521837
C7	H21	1.086902
C7	C8	1.490454
C7	C11	1.503801
C9	H22	1.090264
C9	H23	1.093340
C9	C12	1.522655
C11	H26	1.089615
C11	H24	1.090597
C11	H25	1.086656
C12	H27	1.090503
C12	H28	1.091081
C12	H29	1.090410
C13	C14	1.512898
C13	H31	1.094292
C13	C15	1.522411
C14	C17	1.391227
C14	C16	1.388711
C15	H32	1.091247
C15	H34	1.091445
C15	H33	1.089071
C16	H35	1.083587
C16	C18	1.387490
C17	H36	1.082752
C17	C19	1.385943
C18	C20	1.384661
C18	H37	1.081816
C19	C20	1.386816
C19	H38	1.081888

Solvation input


CPCM Dielectric	-0.02792246Eh
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	-2093.13684143	Eh
Nuclear Repulsion	2022.94021342	Eh
Electronic Energy	-4116.07705485	Eh
One Electron Energy	-6897.86258087	Eh
Two Electron Energy	2781.78552602	Eh
Potential Energy	-4181.02721763	Eh
Kinetic Energy	2087.89037620	Eh
Virial Ratio	2.00251281
Dispersion correction	-0.022159027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.17703	-13.59457	1.58246
y	-19.97300	18.60296	-1.37004
z	9.78086	-10.77472	-0.99385
μ [Debye]			5.88958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13684143	Eh
Final Single Point Energy	-2093.15900046
CPCM Dielectric	-0.02792246	Eh
Nuclear Repulsion	2022.94021342	Eh
Dispersion correction	-0.022159027	Eh

Report data

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