carpropamid_CONF60_gas

Title:	carpropamid_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400194
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_CONF60_gas
Cl	2.846334	2.625263	-0.852655
Cl	1.122000	1.976738	1.377660
Cl	-5.846818	0.456845	-1.499439
O	1.949234	-1.770085	1.599823
N	0.454777	-0.948236	0.117143
C	2.668318	-0.011366	0.145736
C	3.603141	0.724127	1.075510
C	2.488724	1.455862	0.407072
C	3.208089	-0.486988	-1.193400
C	1.660908	-0.980850	0.726144
C	3.679810	0.531471	2.565844
C	3.884067	-1.848835	-1.097217
C	-0.652813	-1.785702	0.559292
C	-1.945491	-1.206532	0.039715
C	-0.468622	-3.237900	0.124085
C	-2.910890	-0.728502	0.916022
C	-2.207796	-1.148838	-1.326876
C	-4.113603	-0.217062	0.453300
C	-3.399995	-0.634003	-1.807157
C	-4.351093	-0.173629	-0.909797
H	4.570615	0.928835	0.624090
H	3.922842	0.244994	-1.570640
H	2.395369	-0.521686	-1.923879
H	4.288870	-0.340389	2.796961
H	4.144236	1.405438	3.022722
H	2.709659	0.381992	3.029492
H	3.183511	-2.641161	-0.837230
H	4.339445	-2.112295	-2.051406
H	4.669179	-1.846232	-0.341063
H	0.235305	-0.149590	-0.455265
H	-0.680383	-1.762730	1.653126
H	-1.315188	-3.838560	0.456268
H	-0.400685	-3.321614	-0.960831
H	0.437015	-3.656030	0.558596
H	-2.726436	-0.756665	1.982796
H	-1.478349	-1.518963	-2.037401
H	-4.858374	0.145115	1.148033
H	-3.592613	-0.596347	-2.870366

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	1.755647
Cl2	C8	1.755360
Cl3	C20	1.726954
O4	C10	1.212163
N5	H30	1.006804
N5	C13	1.457258
N5	C10	1.351554
C6	C7	1.509743
C6	C8	1.501102
C6	C10	1.513819
C6	C9	1.520149
C7	C11	1.504689
C7	C8	1.491365
C7	H21	1.087056
C9	C12	1.523425
C9	H23	1.093306
C9	H22	1.090403
C11	H25	1.090068
C11	H26	1.085590
C11	H24	1.088352
C12	H27	1.089106
C12	H28	1.089613
C12	H29	1.090035
C13	C15	1.527158
C13	H31	1.094423
C13	C14	1.508779
C14	C17	1.392732
C14	C16	1.388676
C15	H34	1.088031
C15	H32	1.089868
C15	H33	1.090260
C16	H35	1.082970
C16	C18	1.386435
C17	H36	1.083481
C17	C19	1.384581
C18	H37	1.080976
C18	C20	1.384313
C19	H38	1.081172
C19	C20	1.386285

Total SCF energy

	Value	Units
Total Energy	-2093.11085840	Eh
Nuclear Repulsion	1987.07966831	Eh
Electronic Energy	-4080.19052671	Eh
One Electron Energy	-6825.35132946	Eh
Two Electron Energy	2745.16080275	Eh
Potential Energy	-4181.05007781	Eh
Kinetic Energy	2087.93921940	Eh
Virial Ratio	2.00247691
Dispersion correction	-0.021216142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.98947	-20.70537	0.28410
y	-25.56443	25.24746	-0.31697
z	3.30023	-3.74284	-0.44262
μ [Debye]			1.56086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.1108584	Eh
Final Single Point Energy	-2093.13207455
Nuclear Repulsion	1987.07966831	Eh
Dispersion correction	-0.021216142	Eh

Report data

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