boscalid_CONF6_gas

Title:	boscalid_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423283
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_CONF6_gas
Cl	-4.439748	-1.872231	0.936840
Cl	-0.996792	1.312256	1.124309
O	3.067001	1.853114	-0.455309
N	1.421600	0.283990	-0.466828
N	-1.208478	3.702772	0.219385
C	1.421961	-2.101241	-0.287846
C	2.143970	-0.915558	-0.503299
C	-0.032694	-2.063220	0.007134
C	2.082094	-3.321050	-0.329153
C	3.514762	-0.984875	-0.750887
C	-0.485141	-2.121870	1.322097
C	-0.971260	-1.951457	-1.015480
C	3.443363	-3.390229	-0.577222
C	4.148256	-2.216912	-0.784769
C	1.893478	1.553120	-0.411484
C	0.862378	2.653883	-0.377852
C	-1.838259	-2.069255	1.614909
C	-2.328076	-1.892584	-0.737352
C	-2.752727	-1.950414	0.579954
C	1.244197	3.838474	-1.004332
C	-0.396546	2.675568	0.231703
C	0.393401	4.926532	-1.035157
C	-0.833752	4.805742	-0.407776
H	1.511240	-4.225479	-0.161901
H	4.086531	-0.086512	-0.910509
H	0.422967	0.168114	-0.393640
H	0.232472	-2.200196	2.128422
H	-0.636487	-1.913666	-2.044706
H	3.944438	-4.348087	-0.606597
H	5.212326	-2.250282	-0.978046
H	-2.179546	-2.113418	2.639920
H	-3.048552	-1.804755	-1.538603
H	2.221409	3.891188	-1.464195
H	0.677293	5.845968	-1.526660
H	-1.543967	5.623930	-0.398106

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	1.726129
Cl2	C21	1.736566
O3	C15	1.212053
N4	H26	1.007994
N4	C7	1.400737
N4	C15	1.355147
N5	C21	1.309402
N5	C23	1.322987
C6	C7	1.404835
C6	C9	1.387594
C6	C8	1.484749
C7	C10	1.394695
C8	C11	1.391861
C8	C12	1.392529
C9	C13	1.385416
C9	H24	1.082515
C10	C14	1.385777
C10	H25	1.076780
C11	C17	1.385437
C11	H27	1.082249
C12	C18	1.386280
C12	H28	1.082962
C13	C14	1.384421
C13	H29	1.081402
C14	H30	1.081996
C15	C16	1.508634
C16	C20	1.393384
C16	C21	1.398899
C17	H31	1.081238
C17	C19	1.386184
C18	H32	1.081112
C18	C19	1.385268
C20	H33	1.081294
C20	C22	1.381548
C22	C23	1.383511
C22	H34	1.080524
C23	H35	1.083481

Total SCF energy

	Value	Units
Total Energy	-1798.36703329	Eh
Nuclear Repulsion	2080.61028419	Eh
Electronic Energy	-3878.97731748	Eh
One Electron Energy	-6598.61465000	Eh
Two Electron Energy	2719.63733252	Eh
Potential Energy	-3591.72714390	Eh
Kinetic Energy	1793.36011061	Eh
Virial Ratio	2.00279192
Dispersion correction	-0.018957391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.35578	-17.26816	0.08762
y	-2.59774	2.71698	0.11925
z	-7.78894	7.12159	-0.66735
μ [Debye]			1.73746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.36703329	Eh
Final Single Point Energy	-1798.38599068
Nuclear Repulsion	2080.61028419	Eh
Dispersion correction	-0.018957391	Eh

Report data

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