diclocymet_CONF7_gas

Title:	diclocymet_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400090
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diclocymet_CONF7_gas
Cl	1.153136	1.902656	1.210026
Cl	5.341110	-0.158534	-1.374511
O	-1.355638	-1.582910	-1.028935
N	-1.077109	-0.267536	0.783089
N	-2.349093	2.790082	-0.098755
C	-4.203300	-0.136532	-0.490332
C	-2.766962	0.338142	-0.887268
C	-4.376618	-0.142579	1.027479
C	-5.212215	0.829098	-1.116635
C	-4.455458	-1.538053	-1.046725
C	-1.650961	-0.595302	-0.393597
C	0.015600	-1.045243	1.329417
C	1.338860	-0.761702	0.645151
C	-2.539385	1.714830	-0.461676
C	0.081244	-0.887011	2.844721
C	1.929449	0.496092	0.558360
C	2.029372	-1.820975	0.066420
C	3.154363	0.691320	-0.060274
C	3.256228	-1.660240	-0.552766
C	3.813375	-0.394936	-0.609258
H	-2.701332	0.321347	-1.979356
H	-4.213967	0.845435	1.462827
H	-5.394007	-0.442544	1.281763
H	-3.700844	-0.845333	1.515989
H	-5.106719	1.845578	-0.735599
H	-5.109769	0.864506	-2.203051
H	-6.228826	0.501491	-0.895078
H	-4.296090	-1.579557	-2.125255
H	-5.491816	-1.820318	-0.853918
H	-3.817676	-2.293616	-0.591833
H	-0.220148	-2.090380	1.120651
H	-1.283779	0.621406	1.209083
H	0.289750	0.136771	3.150877
H	0.869017	-1.520198	3.249816
H	-0.863178	-1.193633	3.295114
H	1.582719	-2.806718	0.093969
H	3.585645	1.680744	-0.112949
H	3.764939	-2.505231	-0.994346

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	C16	1.733711
Cl2	C20	1.724956
O3	C11	1.210884
N4	H32	1.007175
N4	C12	1.448211
N4	C11	1.349565
N5	C14	1.150691
C6	C7	1.563950
C6	C9	1.530557
C6	C8	1.527686
C6	C10	1.528862
C7	C14	1.458832
C7	H21	1.094187
C7	C11	1.536388
C8	H24	1.090493
C8	H23	1.090743
C8	H22	1.091858
C9	H26	1.091810
C9	H27	1.090831
C9	H25	1.090665
C10	H30	1.088379
C10	H28	1.091031
C10	H29	1.091277
C12	C13	1.516454
C12	H31	1.091546
C12	C15	1.524957
C13	C16	1.392255
C13	C17	1.390610
C15	H34	1.088859
C15	H35	1.090323
C15	H33	1.088731
C16	C18	1.386087
C17	C19	1.383619
C17	H36	1.082565
C18	C20	1.384064
C18	H37	1.080620
C19	H38	1.080643
C19	C20	1.383690

Total SCF energy

	Value	Units
Total Energy	-1687.67295419	Eh
Nuclear Repulsion	1823.08948530	Eh
Electronic Energy	-3510.76243949	Eh
One Electron Energy	-5935.53108909	Eh
Two Electron Energy	2424.76864960	Eh
Potential Energy	-3370.59506199	Eh
Kinetic Energy	1682.92210779	Eh
Virial Ratio	2.00282297
Dispersion correction	-0.021602789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.02934	44.33495	-0.69439
y	-12.10734	11.10273	-1.00461
z	5.57618	-4.91488	0.66130
μ [Debye]			3.53003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67295419	Eh
Final Single Point Energy	-1687.69455698
Nuclear Repulsion	1823.0894853	Eh
Dispersion correction	-0.021602789	Eh

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