carpropamid_CONF21_gas

Title:	carpropamid_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400209
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_CONF21_gas
Cl	3.182406	2.010692	-1.437251
Cl	0.472349	1.631606	-0.493573
Cl	-5.095840	1.269144	0.371677
O	1.094280	-1.403511	1.736576
N	0.826554	-1.579619	-0.502956
C	2.520694	-0.092532	0.333483
C	2.649921	1.146178	1.186599
C	2.165054	1.258800	-0.218764
C	3.791983	-0.794474	-0.113983
C	1.394014	-1.062766	0.613206
C	1.793657	1.479529	2.378047
C	4.324487	-1.755139	0.940125
C	-0.378461	-2.392665	-0.443299
C	-1.600061	-1.514432	-0.261885
C	-0.445840	-3.298134	-1.663950
C	-2.183981	-0.845782	-1.332676
C	-2.122278	-1.305270	1.009508
C	-3.258972	0.007507	-1.147732
C	-3.198161	-0.455162	1.213086
C	-3.759187	0.200176	0.130268
H	3.681728	1.468766	1.301916
H	4.553175	-0.046525	-0.339540
H	3.605820	-1.328746	-1.049608
H	0.750679	1.207812	2.247066
H	2.161494	0.953232	3.257002
H	1.843929	2.550742	2.574004
H	4.493927	-1.245135	1.888456
H	3.640067	-2.580514	1.131524
H	5.273590	-2.181600	0.616923
H	1.006423	-1.105297	-1.374091
H	-0.281508	-3.023854	0.440927
H	-0.461271	-2.737461	-2.600467
H	0.418435	-3.961005	-1.690960
H	-1.346215	-3.909848	-1.634847
H	-1.805773	-0.982041	-2.338424
H	-1.673169	-1.802294	1.859392
H	-3.703992	0.519823	-1.989487
H	-3.593491	-0.301301	2.207552

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	1.756433
Cl2	C8	1.754923
Cl3	C20	1.728471
O4	C10	1.211572
N5	C10	1.354609
N5	H30	1.008073
N5	C13	1.454876
C6	C8	1.502516
C6	C7	1.509606
C6	C10	1.512946
C6	C9	1.519580
C7	H21	1.087192
C7	C8	1.490914
C7	C11	1.504613
C9	H23	1.093388
C9	C12	1.522360
C9	H22	1.090741
C11	H26	1.090148
C11	H25	1.088510
C11	H24	1.085721
C12	H29	1.089553
C12	H27	1.090021
C12	H28	1.089178
C13	C14	1.515424
C13	H31	1.090713
C13	C15	1.521316
C14	C17	1.390288
C14	C16	1.390917
C15	H33	1.089541
C15	H32	1.091630
C15	H34	1.088906
C16	H35	1.083114
C16	C18	1.384887
C17	H36	1.082144
C17	C19	1.386237
C18	C20	1.385864
C18	H37	1.081232
C19	C20	1.384454
C19	H38	1.081167

Total SCF energy

	Value	Units
Total Energy	-2093.11065411	Eh
Nuclear Repulsion	2052.42165974	Eh
Electronic Energy	-4145.53231385	Eh
One Electron Energy	-6956.42766691	Eh
Two Electron Energy	2810.89535306	Eh
Potential Energy	-4181.05571514	Eh
Kinetic Energy	2087.94506103	Eh
Virial Ratio	2.00247401
Dispersion correction	-0.022778793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.71532	-17.90711	0.80821
y	-23.89421	23.17059	-0.72362
z	6.28661	-6.89043	-0.60383
μ [Debye]			3.15577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.11065411	Eh
Final Single Point Energy	-2093.13343291
Nuclear Repulsion	2052.42165974	Eh
Dispersion correction	-0.022778793	Eh

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