carpropamid_CONF48_gas

Title:	carpropamid_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400203
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_CONF48_gas
Cl	3.835828	1.830588	-0.820958
Cl	0.952807	1.783443	-0.972411
Cl	-5.550123	0.923585	0.425560
O	0.676075	-1.322459	1.757086
N	0.692379	-1.342193	-0.499095
C	2.356125	-0.031889	0.692644
C	2.271121	1.277150	1.439793
C	2.358827	1.275486	-0.048647
C	3.641477	-0.837183	0.807888
C	1.139208	-0.932490	0.707068
C	1.046170	1.742278	2.178735
C	3.946630	-1.715795	-0.397430
C	-0.491188	-2.171102	-0.631844
C	-1.756287	-1.384391	-0.363134
C	-0.495687	-2.828214	-2.005852
C	-2.141969	-0.340375	-1.197614
C	-2.552674	-1.682424	0.733126
C	-3.302614	0.374986	-0.960473
C	-3.721312	-0.979165	0.985007
C	-4.092010	0.043994	0.130522
H	3.200631	1.561941	1.924942
H	3.558397	-1.447160	1.710709
H	4.475194	-0.155023	0.980025
H	1.025488	1.299166	3.172593
H	1.067663	2.826708	2.285939
H	0.116741	1.471890	1.684281
H	4.904071	-2.218909	-0.263640
H	3.192324	-2.487682	-0.546010
H	4.014414	-1.125431	-1.311658
H	1.052176	-0.892476	-1.324429
H	-0.416322	-2.957260	0.122364
H	0.398181	-3.436675	-2.145296
H	-1.367146	-3.471432	-2.114092
H	-0.533383	-2.092022	-2.811265
H	-1.532101	-0.068639	-2.050850
H	-2.254841	-2.471053	1.412243
H	-3.593282	1.182906	-1.617438
H	-4.333192	-1.221702	1.842702

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	1.756740
Cl2	C8	1.757342
Cl3	C20	1.728242
O4	C10	1.212067
N5	H30	1.006417
N5	C10	1.349941
N5	C13	1.451049
C6	C8	1.502914
C6	C7	1.509649
C6	C9	1.521154
C6	C10	1.513994
C7	H21	1.086492
C7	C8	1.491023
C7	C11	1.504289
C9	H23	1.090898
C9	H22	1.092731
C9	C12	1.522455
C11	H25	1.089928
C11	H24	1.088361
C11	H26	1.086937
C12	H27	1.089824
C12	H29	1.090384
C12	H28	1.089432
C13	C14	1.513801
C13	H31	1.092007
C13	C15	1.523061
C14	C17	1.387387
C14	C16	1.391070
C15	H32	1.090261
C15	H34	1.091829
C15	H33	1.088525
C16	H35	1.083416
C16	C18	1.383862
C17	H36	1.082516
C17	C19	1.386987
C18	C20	1.386713
C18	H37	1.081122
C19	C20	1.383624
C19	H38	1.081139

Total SCF energy

	Value	Units
Total Energy	-2093.11089327	Eh
Nuclear Repulsion	2037.61689667	Eh
Electronic Energy	-4130.72778994	Eh
One Electron Energy	-6926.66560519	Eh
Two Electron Energy	2795.93781525	Eh
Potential Energy	-4181.06047086	Eh
Kinetic Energy	2087.94957759	Eh
Virial Ratio	2.00247195
Dispersion correction	-0.022729030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78426	-13.01947	0.76479
y	-21.10828	20.51347	-0.59481
z	2.81122	-3.37418	-0.56296
μ [Debye]			2.84820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.11089327	Eh
Final Single Point Energy	-2093.1336223
Nuclear Repulsion	2037.61689667	Eh
Dispersion correction	-0.022729030	Eh

Report data

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