carpropamid_CONF12_water

Title:	carpropamid_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400140
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_CONF12_water
Cl	3.546808	1.798981	-1.203149
Cl	0.679398	1.568862	-0.925433
Cl	-5.239227	1.166310	0.380655
O	0.860958	-1.273484	1.924882
N	0.768230	-1.554395	-0.310977
C	2.415190	-0.042338	0.613801
C	2.348964	1.309183	1.291885
C	2.234883	1.212179	-0.189903
C	3.759639	-0.755819	0.605538
C	1.258287	-0.993948	0.797892
C	1.214874	1.786910	2.156502
C	3.992606	-1.669962	-0.587893
C	-0.424104	-2.390971	-0.313395
C	-1.658214	-1.526991	-0.157758
C	-0.445139	-3.241096	-1.573177
C	-2.067463	-0.674081	-1.179895
C	-2.378154	-1.533150	1.030288
C	-3.169496	0.150450	-1.024949
C	-3.484296	-0.712008	1.205757
C	-3.866535	0.126895	0.174040
H	3.318075	1.662964	1.631067
H	3.833502	-1.326282	1.534486
H	4.550559	-0.006671	0.654697
H	1.185616	2.876499	2.153063
H	0.238803	1.425793	1.841434
H	1.372893	1.465373	3.185108
H	3.342502	-2.543434	-0.573929
H	3.836201	-1.148300	-1.532479
H	5.020324	-2.032924	-0.580694
H	1.112851	-1.237786	-1.206113
H	-0.363636	-3.060158	0.546223
H	-1.337578	-3.864778	-1.588036
H	-0.444523	-2.633111	-2.478741
H	0.424119	-3.897710	-1.605902
H	-1.523670	-0.640222	-2.115652
H	-2.079318	-2.189404	1.838096
H	-3.476765	0.804971	-1.829173
H	-4.031674	-0.727512	2.138182

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	1.758451
Cl2	C8	1.757203
Cl3	C20	1.734173
O4	C10	1.227240
N5	C10	1.335607
N5	H30	1.010086
N5	C13	1.456546
C6	C7	1.513537
C6	C8	1.500754
C6	C9	1.522060
C6	C10	1.509263
C7	H21	1.085993
C7	C8	1.489335
C7	C11	1.503977
C9	H22	1.092624
C9	C12	1.521252
C9	H23	1.090502
C11	H26	1.089214
C11	H24	1.089987
C11	H25	1.087377
C12	H27	1.088937
C12	H29	1.089953
C12	H28	1.090338
C13	C14	1.514501
C13	H31	1.091059
C13	C15	1.519936
C14	C17	1.389174
C14	C16	1.392733
C15	H33	1.090730
C15	H32	1.088874
C15	H34	1.089873
C16	H35	1.082820
C16	C18	1.385040
C17	H36	1.082832
C17	C19	1.388745
C18	H37	1.081475
C18	C20	1.387081
C19	H38	1.081332
C19	C20	1.383584

Solvation input


CPCM Dielectric	-0.03135379Eh
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	-2093.12316589	Eh
Nuclear Repulsion	2053.52304396	Eh
Electronic Energy	-4146.64620985	Eh
One Electron Energy	-6958.84789452	Eh
Two Electron Energy	2812.20168467	Eh
Potential Energy	-4181.03425313	Eh
Kinetic Energy	2087.91108724	Eh
Virial Ratio	2.00249631
Dispersion correction	-0.023103474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.41013	-14.17573	1.23440
y	-21.89319	20.88738	-1.00581
z	4.23259	-5.47905	-1.24646
μ [Debye]			5.13987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12316589	Eh
Final Single Point Energy	-2093.14626936
CPCM Dielectric	-0.03135379	Eh
Nuclear Repulsion	2053.52304396	Eh
Dispersion correction	-0.023103474	Eh

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