carpropamid_CONF3_gas

Title:	carpropamid_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400207
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_CONF3_gas
Cl	3.426106	1.867216	-1.238013
Cl	0.596205	1.580684	-0.713848
Cl	-5.240524	1.233481	0.125853
O	1.126830	-1.397137	2.004240
N	0.760095	-1.535934	-0.225910
C	2.491132	-0.057792	0.596253
C	2.471066	1.261970	1.330667
C	2.216410	1.224314	-0.137968
C	3.831814	-0.756940	0.428930
C	1.371764	-1.038818	0.871413
C	1.417390	1.662248	2.326880
C	3.944833	-1.633435	-0.810866
C	-0.422915	-2.379030	-0.154804
C	-1.669641	-1.517430	-0.109027
C	-0.397996	-3.390489	-1.290592
C	-2.334648	-1.112377	-1.260338
C	-2.133916	-1.053547	1.118719
C	-3.432080	-0.267768	-1.196930
C	-3.228444	-0.208866	1.199760
C	-3.872620	0.181238	0.036528
H	3.461868	1.627983	1.585560
H	3.998472	-1.353080	1.329567
H	4.622564	-0.005453	0.414247
H	1.390695	2.748014	2.418981
H	0.420478	1.324199	2.056743
H	1.653122	1.240515	3.302280
H	4.949264	-2.049522	-0.886673
H	3.246626	-2.468838	-0.788903
H	3.761845	-1.059165	-1.719575
H	0.925784	-1.068936	-1.103203
H	-0.353439	-2.924068	0.787059
H	-0.355699	-2.914852	-2.272144
H	0.477824	-4.031864	-1.200682
H	-1.286769	-4.019626	-1.266776
H	-2.007836	-1.454286	-2.234190
H	-1.624988	-1.349315	2.027333
H	-3.941237	0.036699	-2.100855
H	-3.579671	0.141457	2.160475

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	1.756925
Cl2	C8	1.756047
Cl3	C20	1.728108
O4	C10	1.213129
N5	C10	1.351067
N5	H30	1.007563
N5	C13	1.454434
C6	C7	1.510476
C6	C8	1.502780
C6	C9	1.521260
C6	C10	1.513641
C7	H21	1.086565
C7	C8	1.491025
C7	C11	1.504293
C9	H22	1.092843
C9	C12	1.522534
C9	H23	1.090978
C11	H26	1.088501
C11	H24	1.089992
C11	H25	1.086777
C12	H28	1.088978
C12	H27	1.089843
C12	H29	1.090423
C13	H31	1.090412
C13	C14	1.516171
C13	C15	1.521080
C14	C16	1.389899
C14	C17	1.392156
C15	H33	1.089269
C15	H32	1.091542
C15	H34	1.089173
C16	C18	1.386269
C16	H35	1.082634
C17	C19	1.384935
C17	H36	1.082620
C18	C20	1.384594
C18	H37	1.081213
C19	H38	1.081231
C19	C20	1.385732

Total SCF energy

	Value	Units
Total Energy	-2093.11043381	Eh
Nuclear Repulsion	2050.14805953	Eh
Electronic Energy	-4143.25849334	Eh
One Electron Energy	-6951.69389965	Eh
Two Electron Energy	2808.43540631	Eh
Potential Energy	-4181.05461003	Eh
Kinetic Energy	2087.94417622	Eh
Virial Ratio	2.00247433
Dispersion correction	-0.023015278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.27127	-15.60613	0.66513
y	-22.62261	22.00364	-0.61897
z	4.75221	-5.27943	-0.52722
μ [Debye]			2.67008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.11043381	Eh
Final Single Point Energy	-2093.13344909
Nuclear Repulsion	2050.14805953	Eh
Dispersion correction	-0.023015278	Eh

Report data

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