boscalid_CONF6_water

Title:	boscalid_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423260
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_water
Cl	-4.445210	-2.188826	1.052612
Cl	-1.181364	1.432537	1.024933
O	2.895128	1.686576	0.464243
N	1.352023	0.340656	-0.517594
N	-1.206218	3.835636	0.072765
C	1.375503	-2.066713	-0.353330
C	2.072419	-0.869226	-0.548306
C	-0.068556	-2.074478	-0.015508
C	2.056713	-3.273609	-0.478446
C	3.434086	-0.898146	-0.841676
C	-0.490481	-1.775455	1.277011
C	-1.021866	-2.407228	-0.973667
C	3.413272	-3.303468	-0.759193
C	4.098529	-2.110341	-0.935040
C	1.793666	1.518377	-0.031749
C	0.875673	2.689002	-0.208662
C	-1.833889	-1.814998	1.614705
C	-2.371239	-2.442461	-0.653764
C	-2.763129	-2.145980	0.641355
C	1.413237	3.831277	-0.793093
C	-0.447356	2.776487	0.214835
C	0.623490	4.953253	-0.965250
C	-0.684207	4.904774	-0.518634
H	1.514071	-4.199251	-0.335207
H	3.976557	0.016605	-1.025846
H	0.398356	0.297309	-0.847428
H	0.235981	-1.514233	2.035399
H	-0.713475	-2.640567	-1.984594
H	3.929147	-4.250406	-0.842153
H	5.155804	-2.117445	-1.163663
H	-2.147733	-1.587089	2.624131
H	-3.102245	-2.699036	-1.408134
H	2.443165	3.833396	-1.124032
H	1.013512	5.846676	-1.430073
H	-1.340346	5.757954	-0.630193

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	1.732156
Cl2	C21	1.732405
O3	C15	1.219638
N4	C7	1.408449
N4	C15	1.348377
N4	H26	1.010025
N5	C21	1.310669
N5	C23	1.328648
C6	C7	1.399172
C6	C9	1.391510
C6	C8	1.483068
C7	C10	1.393212
C8	C11	1.392135
C8	C12	1.391974
C9	C13	1.385627
C9	H24	1.082493
C10	C14	1.385503
C10	H25	1.079334
C11	H27	1.082191
C11	C17	1.385765
C12	H28	1.082370
C12	C18	1.387223
C13	C14	1.387102
C13	H29	1.081527
C14	H30	1.081734
C15	C16	1.498123
C16	C20	1.391160
C16	C21	1.391908
C17	C19	1.385802
C17	H31	1.081379
C18	H32	1.081330
C18	C19	1.385212
C20	C22	1.382812
C20	H33	1.081793
C22	H34	1.079992
C22	C23	1.382710
C23	H35	1.082072

Solvation input


CPCM Dielectric	-0.03186741Eh
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	-1798.38057864	Eh
Nuclear Repulsion	2072.23003530	Eh
Electronic Energy	-3870.61061393	Eh
One Electron Energy	-6582.44917585	Eh
Two Electron Energy	2711.83856191	Eh
Potential Energy	-3591.73077510	Eh
Kinetic Energy	1793.35019646	Eh
Virial Ratio	2.00280502
Dispersion correction	-0.019048173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.30173	-17.80297	0.49876
y	-2.02254	2.16528	0.14274
z	-8.95478	7.02805	-1.92673
μ [Debye]			5.07178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38057864	Eh
Final Single Point Energy	-1798.39962681
CPCM Dielectric	-0.03186741	Eh
Nuclear Repulsion	2072.2300353	Eh
Dispersion correction	-0.019048173	Eh

Report data

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