carpropamid_CONF55_octanol

Title:	carpropamid_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400163
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_CONF55_octanol
Cl	3.212807	2.128730	-1.036299
Cl	0.671295	1.872370	0.312583
Cl	-5.529969	1.018029	-0.909715
O	1.620604	-1.672724	2.048271
N	0.620638	-1.269229	0.056545
C	2.667128	-0.117561	0.584018
C	3.028008	1.003219	1.533443
C	2.335418	1.307946	0.249456
C	3.808681	-0.821295	-0.136833
C	1.570922	-1.080915	0.978750
C	2.382573	1.236954	2.871352
C	3.443776	-1.414208	-1.489552
C	-0.527871	-2.146506	0.218639
C	-1.794664	-1.374046	-0.074457
C	-0.389174	-3.396275	-0.642186
C	-2.054104	-0.880421	-1.350909
C	-2.716299	-1.120385	0.934067
C	-3.198660	-0.146129	-1.615900
C	-3.872856	-0.394235	0.686353
C	-4.101605	0.090100	-0.590173
H	4.086627	1.247436	1.523681
H	4.179776	-1.606587	0.527133
H	4.635133	-0.119290	-0.253691
H	1.325565	0.984681	2.899129
H	2.885605	0.643106	3.633514
H	2.482299	2.286103	3.151530
H	2.992444	-0.671202	-2.148596
H	4.340610	-1.786353	-1.985591
H	2.753345	-2.253054	-1.404321
H	0.689544	-0.757370	-0.810805
H	-0.548894	-2.447653	1.265824
H	-0.308443	-3.152137	-1.702610
H	0.501346	-3.957274	-0.356576
H	-1.253186	-4.048303	-0.510968
H	-1.358539	-1.062139	-2.162372
H	-2.537809	-1.496975	1.934056
H	-3.380761	0.237684	-2.610950
H	-4.579391	-0.207063	1.483851

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	1.759734
Cl2	C8	1.758370
Cl3	C20	1.733027
O4	C10	1.223348
N5	H30	1.009477
N5	C13	1.454291
N5	C10	1.337522
C6	C8	1.501344
C6	C7	1.512544
C6	C9	1.522502
C6	C10	1.511798
C7	C11	1.503735
C7	C8	1.490356
C7	H21	1.086467
C9	H23	1.090637
C9	H22	1.093273
C9	C12	1.521365
C11	H26	1.090485
C11	H24	1.087051
C11	H25	1.089306
C12	H28	1.090348
C12	H27	1.090916
C12	H29	1.089781
C13	C14	1.512403
C13	H31	1.089829
C13	C15	1.523870
C14	C17	1.389560
C14	C16	1.392948
C15	H32	1.091155
C15	H34	1.090356
C15	H33	1.090559
C16	H35	1.084115
C16	C18	1.385429
C17	C19	1.387905
C17	H36	1.083354
C18	H37	1.081942
C18	C20	1.386806
C19	C20	1.384350
C19	H38	1.081771

Solvation input


CPCM Dielectric	-0.02598784Eh
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	-2093.13490441	Eh
Nuclear Repulsion	2019.13387051	Eh
Electronic Energy	-4112.26877493	Eh
One Electron Energy	-6889.56946070	Eh
Two Electron Energy	2777.30068577	Eh
Potential Energy	-4181.02385019	Eh
Kinetic Energy	2087.88894578	Eh
Virial Ratio	2.00251257
Dispersion correction	-0.022069049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.08535	-17.35672	0.72863
y	-23.96354	23.27606	-0.68748
z	4.38688	-5.34718	-0.96030
μ [Debye]			3.52724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13490441	Eh
Final Single Point Energy	-2093.15697346
CPCM Dielectric	-0.02598784	Eh
Nuclear Repulsion	2019.13387051	Eh
Dispersion correction	-0.022069049	Eh

Report data

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