diclocymet_CONF52_gas

Title:	diclocymet_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400095
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_CONF52_gas
Cl	1.133773	1.594819	1.821419
Cl	4.710079	0.302967	-1.918166
O	-1.794972	-1.856873	-0.417527
N	-1.113951	-0.622720	1.348020
N	-5.355567	-1.043645	0.004244
C	-2.801487	1.028428	-1.180518
C	-3.035297	0.141760	0.084830
C	-2.958209	0.228436	-2.472094
C	-3.834743	2.155638	-1.154356
C	-1.398405	1.631480	-1.107536
C	-1.925473	-0.892082	0.299390
C	0.091320	-1.387761	1.588405
C	1.246050	-0.908735	0.728809
C	-4.323586	-0.537931	0.033710
C	0.419059	-1.453587	3.075929
C	1.780889	0.376210	0.764354
C	1.815545	-1.796753	-0.178177
C	2.840692	0.759224	-0.041407
C	2.876084	-1.447473	-0.996059
C	3.387163	-0.164117	-0.916426
H	-3.078880	0.818960	0.945914
H	-2.822265	0.892654	-3.327262
H	-2.229986	-0.575813	-2.553057
H	-3.952248	-0.212603	-2.555143
H	-4.855821	1.773632	-1.197349
H	-3.741886	2.768338	-0.254725
H	-3.694889	2.812739	-2.013878
H	-0.614964	0.875869	-1.182954
H	-1.239130	2.192485	-0.184000
H	-1.252671	2.326213	-1.935682
H	-0.133616	-2.404225	1.263345
H	-1.231828	0.238899	1.852750
H	0.608687	-0.475344	3.513416
H	1.308288	-2.062557	3.232364
H	-0.406257	-1.916366	3.616517
H	1.404195	-2.795270	-0.251739
H	3.232881	1.764745	0.013399
H	3.293595	-2.162578	-1.690432

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	1.738147
Cl2	C20	1.723879
O3	C11	1.209058
N4	C12	1.447671
N4	C11	1.353052
N4	H32	1.005502
N5	C14	1.149608
C6	C10	1.528933
C6	C9	1.529348
C6	C8	1.527324
C6	C7	1.562675
C7	H21	1.096342
C7	C11	1.531853
C7	C14	1.457492
C8	H23	1.087971
C8	H24	1.090654
C8	H22	1.091320
C9	H26	1.092410
C9	H27	1.090926
C9	H25	1.091044
C10	H29	1.092252
C10	H30	1.090742
C10	H28	1.091062
C12	C13	1.517159
C12	H31	1.090623
C12	C15	1.524622
C13	C16	1.392264
C13	C17	1.391231
C15	H34	1.089057
C15	H35	1.089746
C15	H33	1.088261
C16	C18	1.385328
C17	C19	1.384077
C17	H36	1.082431
C18	H37	1.080689
C18	C20	1.384503
C19	H38	1.080669
C19	C20	1.383671

Total SCF energy

	Value	Units
Total Energy	-1687.67060506	Eh
Nuclear Repulsion	1843.09763832	Eh
Electronic Energy	-3530.76824338	Eh
One Electron Energy	-5974.97697953	Eh
Two Electron Energy	2444.20873615	Eh
Potential Energy	-3370.59691812	Eh
Kinetic Energy	1682.92631306	Eh
Virial Ratio	2.00281907
Dispersion correction	-0.022639967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.03901	27.57949	1.54047
y	1.45103	-0.43935	1.01168
z	-1.88441	2.63638	0.75197
μ [Debye]			5.05940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67060506	Eh
Final Single Point Energy	-1687.69324503
Nuclear Repulsion	1843.09763832	Eh
Dispersion correction	-0.022639967	Eh

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