carpropamid_CONF51_gas

Title:	carpropamid_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400201
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_CONF51_gas
Cl	4.045216	1.569286	-1.091688
Cl	1.198339	1.553589	-1.527654
Cl	-5.574985	0.886209	0.682138
O	0.670796	-1.029296	1.823399
N	0.677778	-1.359171	-0.403929
C	2.374269	0.074404	0.610849
C	2.254747	1.510105	1.065568
C	2.482165	1.203089	-0.375592
C	3.623492	-0.701177	1.001207
C	1.142077	-0.797756	0.731148
C	0.967641	2.105143	1.568720
C	3.987605	-1.817071	0.032087
C	-0.510947	-2.189732	-0.398428
C	-1.762663	-1.392007	-0.103214
C	-0.620985	-2.921256	-1.730308
C	-2.628705	-1.785488	0.906226
C	-2.086438	-0.267172	-0.853578
C	-3.803848	-1.093543	1.155470
C	-3.252100	0.440628	-0.615212
C	-4.110676	0.016117	0.386962
H	3.136820	1.889197	1.574188
H	3.448017	-1.108180	1.999653
H	4.462054	-0.010507	1.097926
H	0.089365	1.732482	1.046331
H	0.841368	1.867218	2.623444
H	0.988213	3.189416	1.460350
H	4.139981	-1.432305	-0.976529
H	4.915114	-2.298650	0.341240
H	3.219241	-2.588657	-0.010721
H	1.065140	-1.077087	-1.288414
H	-0.389642	-2.932651	0.394180
H	-0.730446	-2.225106	-2.564165
H	0.258795	-3.540079	-1.911300
H	-1.496846	-3.567751	-1.731956
H	-2.379650	-2.641247	1.521352
H	-1.420315	0.075549	-1.635422
H	-4.468829	-1.408490	1.947551
H	-3.493174	1.314569	-1.204323

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	1.757846
Cl2	C8	1.760201
Cl3	C20	1.728696
O4	C10	1.211911
N5	H30	1.005950
N5	C10	1.348762
N5	C13	1.450148
C6	C8	1.502876
C6	C7	1.510726
C6	C9	1.521336
C6	C10	1.514408
C7	C8	1.490946
C7	C11	1.504618
C7	H21	1.086489
C9	H23	1.090672
C9	H22	1.092400
C9	C12	1.522167
C11	H26	1.089869
C11	H25	1.088575
C11	H24	1.087720
C12	H28	1.089847
C12	H27	1.090215
C12	H29	1.089753
C13	C14	1.513377
C13	H31	1.093102
C13	C15	1.523529
C14	C17	1.390371
C14	C16	1.387020
C15	H33	1.090740
C15	H32	1.091753
C15	H34	1.088619
C16	H35	1.082927
C16	C18	1.386316
C17	H36	1.082801
C17	C19	1.384401
C18	C20	1.384230
C18	H37	1.081103
C19	C20	1.386259
C19	H38	1.081176

Total SCF energy

	Value	Units
Total Energy	-2093.11100334	Eh
Nuclear Repulsion	2033.25451562	Eh
Electronic Energy	-4126.36551896	Eh
One Electron Energy	-6917.88243614	Eh
Two Electron Energy	2791.51691718	Eh
Potential Energy	-4181.05366424	Eh
Kinetic Energy	2087.94266090	Eh
Virial Ratio	2.00247533
Dispersion correction	-0.022797730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.99027	-11.27250	0.71777
y	-19.26396	18.63412	-0.62984
z	5.21318	-5.72466	-0.51149
μ [Debye]			2.75349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.11100334	Eh
Final Single Point Energy	-2093.13380107
Nuclear Repulsion	2033.25451562	Eh
Dispersion correction	-0.022797730	Eh

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