carpropamid_CONF58_gas

Title:	carpropamid_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400196
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_CONF58_gas
Cl	3.690413	1.693480	-1.517246
Cl	0.828031	1.842704	-1.156589
Cl	-5.696736	0.798109	0.410498
O	0.595758	-0.789379	1.737399
N	0.653743	-1.320644	-0.453623
C	2.379576	0.108667	0.422448
C	2.521386	1.480937	1.034027
C	2.349814	1.337501	-0.440326
C	3.600134	-0.798905	0.410185
C	1.103631	-0.673241	0.644490
C	1.497082	2.143035	1.914686
C	3.793593	-1.536674	1.728532
C	-0.520733	-2.168592	-0.413900
C	-1.797920	-1.389556	-0.187643
C	-0.589239	-2.985319	-1.698632
C	-2.649241	-1.727457	0.854005
C	-2.164532	-0.347848	-1.031933
C	-3.850480	-1.063263	1.046158
C	-3.357291	0.331758	-0.852192
C	-4.199598	-0.037323	0.185379
H	3.544234	1.714284	1.319225
H	4.487419	-0.200512	0.201284
H	3.516630	-1.514224	-0.412629
H	1.646009	3.222775	1.901593
H	0.474047	1.937533	1.613741
H	1.610558	1.794119	2.939445
H	4.718977	-2.111853	1.704441
H	3.856199	-0.839132	2.564073
H	2.980691	-2.228550	1.942835
H	1.057532	-1.099108	-1.348526
H	-0.397312	-2.858390	0.425493
H	0.310160	-3.588923	-1.827256
H	-1.446682	-3.655271	-1.674490
H	-0.703093	-2.344934	-2.575627
H	-2.368818	-2.518252	1.538640
H	-1.511267	-0.047541	-1.842026
H	-4.503607	-1.335231	1.863601
H	-3.631985	1.141478	-1.513856

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	1.756042
Cl2	C8	1.756157
Cl3	C20	1.729175
O4	C10	1.210732
N5	C10	1.351807
N5	H30	1.006467
N5	C13	1.449133
C6	C7	1.509061
C6	C8	1.501765
C6	C10	1.512851
C6	C9	1.521052
C7	H21	1.087201
C7	C8	1.491217
C7	C11	1.504371
C9	H22	1.090407
C9	H23	1.093470
C9	C12	1.523079
C11	H26	1.088462
C11	H24	1.090041
C11	H25	1.086002
C12	H28	1.090235
C12	H29	1.088774
C12	H27	1.089838
C13	C14	1.513042
C13	H31	1.093451
C13	C15	1.523900
C14	C16	1.387067
C14	C17	1.390103
C15	H32	1.090780
C15	H34	1.091868
C15	H33	1.088406
C16	H35	1.082921
C16	C18	1.386020
C17	H36	1.083139
C17	C19	1.384502
C18	H37	1.081090
C18	C20	1.383971
C19	C20	1.386454
C19	H38	1.081158

Total SCF energy

	Value	Units
Total Energy	-2093.11054716	Eh
Nuclear Repulsion	2025.63138510	Eh
Electronic Energy	-4118.74193227	Eh
One Electron Energy	-6902.80974919	Eh
Two Electron Energy	2784.06781692	Eh
Potential Energy	-4181.05764447	Eh
Kinetic Energy	2087.94709731	Eh
Virial Ratio	2.00247298
Dispersion correction	-0.022174878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.62055	-14.65680	0.96375
y	-20.23540	19.39078	-0.84463
z	9.78660	-10.26464	-0.47803
μ [Debye]			3.47653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.11054716	Eh
Final Single Point Energy	-2093.13272204
Nuclear Repulsion	2025.6313851	Eh
Dispersion correction	-0.022174878	Eh

Report data

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