diclocymet_CONF21_gas

Title:	diclocymet_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400100
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_CONF21_gas
Cl	1.040053	-0.849342	-2.034505
Cl	5.438883	1.338924	0.063956
O	-2.276353	-2.018096	-0.508354
N	-0.913455	-0.480913	0.425001
N	-1.680491	2.496615	-1.018740
C	-4.185845	0.450896	0.295031
C	-2.975396	0.258722	-0.675493
C	-4.999771	-0.841364	0.367732
C	-3.704169	0.839381	1.691614
C	-5.078855	1.560234	-0.265944
C	-2.015501	-0.863890	-0.250414
C	0.124360	-1.421433	0.815510
C	1.465376	-0.742865	0.643351
C	-2.264213	1.514803	-0.881714
C	-0.136130	-1.979031	2.208464
C	1.950747	-0.431787	-0.628429
C	2.258656	-0.378893	1.725213
C	3.164967	0.206185	-0.817011
C	3.477393	0.260716	1.566998
C	3.923469	0.548684	0.289760
H	-3.374144	-0.050387	-1.646601
H	-4.448268	-1.663372	0.818927
H	-5.892602	-0.670248	0.970874
H	-5.326286	-1.168040	-0.620400
H	-3.099053	0.056060	2.150268
H	-3.118842	1.761242	1.682167
H	-4.560963	1.009187	2.344954
H	-5.961650	1.680923	0.363165
H	-5.425582	1.322871	-1.273633
H	-4.570437	2.524353	-0.304230
H	0.071268	-2.256459	0.112516
H	-0.734567	0.498952	0.578649
H	0.640064	-2.685228	2.503892
H	-1.086271	-2.510686	2.206605
H	-0.195841	-1.193074	2.962457
H	1.924670	-0.601082	2.729468
H	3.513089	0.430620	-1.815040
H	4.071133	0.530174	2.428843

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	1.726489
Cl2	C20	1.723933
O3	C11	1.211102
N4	C12	1.454007
N4	H32	1.007841
N4	C11	1.348096
N5	C14	1.150418
C6	C10	1.530618
C6	C9	1.527539
C6	C8	1.528953
C6	C7	1.563341
C7	C11	1.536993
C7	H21	1.094349
C7	C14	1.458097
C8	H22	1.087856
C8	H23	1.090967
C8	H24	1.090749
C9	H26	1.092028
C9	H27	1.090772
C9	H25	1.090927
C10	H28	1.090720
C10	H30	1.090633
C10	H29	1.091787
C12	C15	1.522856
C12	H31	1.092835
C12	C13	1.512752
C13	C16	1.396345
C13	C17	1.390034
C15	H34	1.088774
C15	H33	1.090169
C15	H35	1.090779
C16	C18	1.384522
C17	C19	1.385443
C17	H36	1.081408
C18	C20	1.384765
C18	H37	1.080566
C19	H38	1.080700
C19	C20	1.383201

Total SCF energy

	Value	Units
Total Energy	-1687.67262913	Eh
Nuclear Repulsion	1818.06331245	Eh
Electronic Energy	-3505.73594159	Eh
One Electron Energy	-5925.31227850	Eh
Two Electron Energy	2419.57633692	Eh
Potential Energy	-3370.59303014	Eh
Kinetic Energy	1682.92040101	Eh
Virial Ratio	2.00282380
Dispersion correction	-0.021553207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.49648	44.05525	-0.44123
y	-3.38692	3.09339	-0.29354
z	17.68534	-16.42241	1.26293
μ [Debye]			3.48127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67262913	Eh
Final Single Point Energy	-1687.69418234
Nuclear Repulsion	1818.06331245	Eh
Dispersion correction	-0.021553207	Eh

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