boscalid_CONF8_water

Title:	boscalid_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423258
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_CONF8_water
Cl	-4.776151	-1.609436	-0.174461
Cl	2.688556	3.166337	-0.040401
O	0.530976	0.246316	1.727165
N	1.526480	0.209789	-0.302295
N	0.438454	4.427062	-0.272333
C	1.184066	-2.196466	-0.080426
C	2.046836	-1.100971	-0.191031
C	-0.284755	-2.038302	-0.110310
C	1.745415	-3.464324	0.060646
C	3.423101	-1.280071	-0.189895
C	-1.067119	-2.587111	0.902444
C	-0.919670	-1.355711	-1.146521
C	3.120099	-3.645328	0.062346
C	3.962681	-2.551706	-0.072597
C	0.790081	0.783430	0.664043
C	0.218761	2.124097	0.331745
C	-2.447266	-2.462116	0.890182
C	-2.298607	-1.218916	-1.171777
C	-3.051561	-1.773594	-0.149000
C	-1.159661	2.280778	0.413131
C	0.956012	3.253800	-0.004083
C	-1.726023	3.509227	0.124000
C	-0.883802	4.551589	-0.218495
H	1.092951	-4.323959	0.146901
H	4.071797	-0.417415	-0.270192
H	1.729694	0.727797	-1.144531
H	-0.596976	-3.112157	1.723966
H	-0.342200	-0.939063	-1.960895
H	3.530471	-4.641181	0.161476
H	5.036164	-2.683473	-0.076172
H	-3.038805	-2.893308	1.686058
H	-2.776194	-0.692929	-1.986925
H	-1.782244	1.439415	0.689330
H	-2.794951	3.657363	0.165204
H	-1.282051	5.528710	-0.457916

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	1.732572
Cl2	C21	1.735130
O3	C15	1.218957
N4	C7	1.414653
N4	H26	1.009450
N4	C15	1.343561
N5	C21	1.310102
N5	C23	1.329198
C6	C7	1.398826
C6	C9	1.393728
C6	C8	1.477614
C7	C10	1.387870
C8	C12	1.393837
C8	C11	1.392464
C9	C13	1.386550
C9	H24	1.082646
C10	C14	1.386348
C10	H25	1.082326
C11	C17	1.385850
C11	H27	1.082408
C12	C18	1.385936
C12	H28	1.081791
C13	H29	1.081645
C13	C14	1.387142
C14	H30	1.081546
C15	C16	1.494730
C16	C21	1.390161
C16	C20	1.389683
C17	H31	1.081325
C17	C19	1.385328
C18	H32	1.081304
C18	C19	1.385886
C20	C22	1.383275
C20	H33	1.082491
C22	H34	1.079930
C22	C23	1.383169
C23	H35	1.081984

Solvation input


CPCM Dielectric	-0.03556780Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1798.38074528	Eh
Nuclear Repulsion	2074.68178588	Eh
Electronic Energy	-3873.06253116	Eh
One Electron Energy	-6587.54708661	Eh
Two Electron Energy	2714.48455545	Eh
Potential Energy	-3591.73961415	Eh
Kinetic Energy	1793.35886887	Eh
Virial Ratio	2.00280026
Dispersion correction	-0.019705895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28631	-5.29393	-0.00762
y	-10.03247	9.61323	-0.41924
z	-1.23192	-0.37742	-1.60934
μ [Debye]			4.22718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38074528	Eh
Final Single Point Energy	-1798.40045118
CPCM Dielectric	-0.0355678	Eh
Nuclear Repulsion	2074.68178588	Eh
Dispersion correction	-0.019705895	Eh

Report data

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