carpropamid_CONF16_water

Title:	carpropamid_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400136
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_CONF16_water
Cl	3.736758	1.682463	-1.215505
Cl	0.859056	1.583783	-0.975110
Cl	-5.207777	1.166428	0.612291
O	0.890868	-1.275731	1.885323
N	0.792480	-1.546965	-0.349860
C	2.501000	-0.109532	0.582396
C	2.489046	1.242194	1.262895
C	2.385938	1.154075	-0.220694
C	3.809635	-0.887683	0.578516
C	1.302888	-1.009219	0.760516
C	1.366113	1.767605	2.115089
C	4.005560	-1.803890	-0.620130
C	-0.415236	-2.359332	-0.345565
C	-1.632179	-1.488556	-0.115358
C	-0.495963	-3.149762	-1.641513
C	-2.019282	-0.541124	-1.060315
C	-2.367399	-1.595983	1.057776
C	-3.117595	0.274904	-0.845450
C	-3.472090	-0.787288	1.291391
C	-3.835218	0.144297	0.334505
H	3.468568	1.554254	1.612832
H	3.849170	-1.468251	1.503528
H	4.635951	-0.178892	0.638882
H	1.386360	2.857440	2.114916
H	0.378981	1.452724	1.784919
H	1.494852	1.435777	3.144678
H	3.879408	-1.268760	-1.562006
H	5.014336	-2.216309	-0.610033
H	3.313851	-2.644786	-0.615400
H	1.157033	-1.253910	-1.244982
H	-0.340230	-3.068402	0.481082
H	-0.527025	-2.497557	-2.515462
H	0.364329	-3.811323	-1.741199
H	-1.394312	-3.764457	-1.648773
H	-1.460314	-0.427801	-1.980945
H	-2.081787	-2.323342	1.807815
H	-3.407542	1.003960	-1.590185
H	-4.032306	-0.883482	2.211392

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	1.758851
Cl2	C8	1.756463
Cl3	C20	1.733734
O4	C10	1.227184
N5	C13	1.455519
N5	C10	1.335149
N5	H30	1.009962
C6	C7	1.513402
C6	C8	1.501631
C6	C9	1.522518
C6	C10	1.508852
C7	H21	1.085956
C7	C8	1.489776
C7	C11	1.504417
C9	H23	1.090333
C9	H22	1.092826
C9	C12	1.521372
C11	H24	1.090023
C11	H26	1.089375
C11	H25	1.087470
C12	H28	1.089872
C12	H27	1.090600
C12	H29	1.088848
C13	C14	1.514000
C13	H31	1.091674
C13	C15	1.520124
C14	C16	1.392990
C14	C17	1.388644
C15	H33	1.089818
C15	H32	1.090928
C15	H34	1.088547
C16	H35	1.082981
C16	C18	1.385049
C17	H36	1.083136
C17	C19	1.388851
C18	C20	1.387204
C18	H37	1.081768
C19	C20	1.383959
C19	H38	1.081433

Solvation input


CPCM Dielectric	-0.03173153Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.12336021	Eh
Nuclear Repulsion	2048.88944282	Eh
Electronic Energy	-4142.01280304	Eh
One Electron Energy	-6949.59187245	Eh
Two Electron Energy	2807.57906941	Eh
Potential Energy	-4181.03097941	Eh
Kinetic Energy	2087.90761920	Eh
Virial Ratio	2.00249807
Dispersion correction	-0.023005589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.58427	-13.36252	1.22175
y	-21.91831	20.87913	-1.03918
z	3.48776	-4.77967	-1.29191
μ [Debye]			5.23487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12336021	Eh
Final Single Point Energy	-2093.1463658
CPCM Dielectric	-0.03173153	Eh
Nuclear Repulsion	2048.88944282	Eh
Dispersion correction	-0.023005589	Eh

Report data

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