boscalid_CONF5_gas

Title:	boscalid_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423284
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
boscalid_CONF5_gas
Cl	-4.438991	-1.886074	0.978290
Cl	-0.992459	1.350133	1.127873
O	3.090469	1.849601	-0.450069
N	1.439404	0.287437	-0.414902
N	-1.175137	3.734227	0.201885
C	1.430560	-2.095564	-0.213038
C	2.157563	-0.914845	-0.438159
C	-0.025521	-2.052773	0.073798
C	2.087050	-3.317980	-0.236524
C	3.529176	-0.991846	-0.679727
C	-0.958604	-1.936008	-0.953747
C	-0.485348	-2.119073	1.386006
C	3.448935	-3.394802	-0.478266
C	4.158469	-2.226333	-0.697223
C	1.915921	1.555616	-0.390843
C	0.890816	2.662801	-0.372538
C	-2.317128	-1.883178	-0.683139
C	-1.840411	-2.072450	1.671278
C	-2.749524	-1.951802	0.631381
C	1.285298	3.838572	-1.008520
C	-0.372306	2.699829	0.227978
C	0.443999	4.933226	-1.054583
C	-0.787554	4.828600	-0.432380
H	1.512262	-4.218473	-0.061509
H	4.104469	-0.097233	-0.847045
H	0.441177	0.176188	-0.329061
H	-0.618494	-1.891656	-1.981115
H	0.227950	-2.201260	2.196090
H	3.946916	-4.354615	-0.494358
H	5.223116	-2.265673	-0.886159
H	-3.033474	-1.793411	-1.488220
H	-2.187200	-2.124620	2.694206
H	2.265358	3.878233	-1.463687
H	0.738308	5.845465	-1.553491
H	-1.490442	5.653222	-0.433402

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	C19	1.725968
Cl2	C21	1.736687
O3	C15	1.212228
N4	C7	1.400634
N4	C15	1.354963
N4	H26	1.008069
N5	C21	1.309656
N5	C23	1.322938
C6	C7	1.404746
C6	C9	1.387743
C6	C8	1.484681
C7	C10	1.394850
C8	C12	1.392022
C8	C11	1.392884
C9	C13	1.385306
C9	H24	1.082543
C10	C14	1.385739
C10	H25	1.076703
C11	H27	1.083110
C11	C17	1.386220
C12	C18	1.385550
C12	H28	1.082490
C13	C14	1.384450
C13	H29	1.081427
C14	H30	1.081997
C15	C16	1.508984
C16	C20	1.393746
C16	C21	1.399095
C17	H31	1.081372
C17	C19	1.385510
C18	H32	1.081372
C18	C19	1.386517
C20	C22	1.381366
C20	H33	1.081327
C22	H34	1.080605
C22	C23	1.383765
C23	H35	1.083538

Total SCF energy

	Value	Units
Total Energy	-1798.36719755	Eh
Nuclear Repulsion	2078.54814306	Eh
Electronic Energy	-3876.91534061	Eh
One Electron Energy	-6594.48560907	Eh
Two Electron Energy	2717.57026846	Eh
Potential Energy	-3591.72012764	Eh
Kinetic Energy	1793.35293009	Eh
Virial Ratio	2.00279603
Dispersion correction	-0.018903513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.43662	-17.34241	0.09421
y	-2.67065	2.79006	0.11941
z	-7.59558	6.94917	-0.64641
μ [Debye]			1.68790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.36719755	Eh
Final Single Point Energy	-1798.38610106
Nuclear Repulsion	2078.54814306	Eh
Dispersion correction	-0.018903513	Eh

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