diclocymet_CONF26_gas

Title:	diclocymet_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400098
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_CONF26_gas
Cl	1.275852	2.184893	-1.112922
Cl	4.139176	-0.234248	2.697034
O	-1.290865	-2.024655	-0.263567
N	-0.953050	-0.233532	-1.597419
N	-4.180217	0.848184	-2.281000
C	-2.950638	0.522797	0.971587
C	-3.023863	-0.389100	-0.296950
C	-4.385365	0.824470	1.409335
C	-2.230173	-0.221420	2.095982
C	-2.223292	1.832765	0.676323
C	-1.668256	-0.970128	-0.725194
C	0.393073	-0.592069	-2.026486
C	1.350792	-0.521215	-0.853341
C	-3.683005	0.297117	-1.401666
C	0.434237	-1.897905	-2.810961
C	1.793900	0.706000	-0.365340
C	1.802263	-1.657949	-0.192636
C	2.648631	0.812051	0.719403
C	2.657132	-1.587007	0.893510
C	3.075399	-0.346876	1.343900
H	-3.637473	-1.258403	-0.043153
H	-4.932991	-0.090758	1.642400
H	-4.381381	1.441193	2.309065
H	-4.944706	1.365968	0.644848
H	-1.175052	-0.386921	1.880605
H	-2.288099	0.367839	3.012312
H	-2.682302	-1.193469	2.296284
H	-2.222244	2.462023	1.567403
H	-2.708426	2.403569	-0.118168
H	-1.181575	1.675337	0.398153
H	0.680254	0.195392	-2.725045
H	-1.325759	0.642474	-1.923436
H	0.107278	-2.755352	-2.229854
H	1.445712	-2.084805	-3.170968
H	-0.218910	-1.815702	-3.678932
H	1.472600	-2.630578	-0.526775
H	2.975567	1.781182	1.067980
H	2.987050	-2.488857	1.389139

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	1.736196
Cl2	C20	1.724899
O3	C11	1.211425
N4	C12	1.457633
N4	C11	1.347171
N4	H32	1.006273
N5	C14	1.150705
C6	C10	1.527164
C6	C8	1.530056
C6	C9	1.528788
C6	C7	1.564003
C7	H21	1.093900
C7	C11	1.535792
C7	C14	1.457998
C8	H24	1.091111
C8	H23	1.090815
C8	H22	1.091721
C9	H25	1.089522
C9	H26	1.090982
C9	H27	1.090606
C10	H28	1.090867
C10	H29	1.091965
C10	H30	1.089650
C12	C13	1.516085
C12	C15	1.523910
C12	H31	1.091124
C13	C16	1.393035
C13	C17	1.390152
C15	H34	1.089779
C15	H35	1.089372
C15	H33	1.086187
C16	C18	1.385092
C17	C19	1.384033
C17	H36	1.079969
C18	C20	1.383922
C18	H37	1.080559
C19	H38	1.080661
C19	C20	1.384097

Total SCF energy

	Value	Units
Total Energy	-1687.67178155	Eh
Nuclear Repulsion	1863.56345554	Eh
Electronic Energy	-3551.23523709	Eh
One Electron Energy	-6016.23731133	Eh
Two Electron Energy	2465.00207423	Eh
Potential Energy	-3370.59686922	Eh
Kinetic Energy	1682.92508767	Eh
Virial Ratio	2.00282050
Dispersion correction	-0.023209679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.21294	28.65795	0.44501
y	-5.08102	5.03426	-0.04676
z	-0.13738	0.48531	0.34793
μ [Debye]			1.44072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67178155	Eh
Final Single Point Energy	-1687.69499123
Nuclear Repulsion	1863.56345554	Eh
Dispersion correction	-0.023209679	Eh

Report data

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