boscalid_CONF7_water

Title:	boscalid_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423259
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_CONF7_water
Cl	-4.763856	-3.299543	-0.994663
Cl	0.489001	1.148563	-1.770653
O	-1.183430	2.666271	1.418036
N	-0.123964	0.683361	1.404609
N	2.340138	2.941430	-1.495166
C	0.716466	-1.422002	0.529803
C	0.954131	-0.189125	1.149394
C	-0.646571	-1.861156	0.157716
C	1.800287	-2.248459	0.248958
C	2.247780	0.167382	1.514308
C	-1.622756	-2.078183	1.128115
C	-0.967136	-2.103865	-1.175685
C	3.094391	-1.873497	0.574640
C	3.315155	-0.664216	1.215528
C	-0.208090	1.996725	1.112809
C	0.946854	2.647387	0.424151
C	-2.891200	-2.517320	0.782391
C	-2.230506	-2.544829	-1.537978
C	-3.183753	-2.745871	-0.552404
C	1.611641	3.683603	1.065971
C	1.352459	2.349151	-0.871390
C	2.663379	4.315875	0.426716
C	2.996724	3.901057	-0.849868
H	1.621713	-3.202298	-0.231089
H	2.427047	1.093451	2.042735
H	-0.977790	0.282471	1.769008
H	-1.392642	-1.930189	2.176510
H	-0.224565	-1.947539	-1.947378
H	3.921686	-2.530773	0.343671
H	4.316071	-0.369400	1.500102
H	-3.634163	-2.685903	1.549653
H	-2.464168	-2.726253	-2.578000
H	1.322378	3.974054	2.067506
H	3.212735	5.112620	0.906250
H	3.816967	4.362127	-1.384245

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	1.731725
Cl2	C21	1.730793
O3	C15	1.221779
N4	H26	1.011196
N4	C15	1.348017
N4	C7	1.410197
N5	C23	1.329812
N5	C21	1.309733
C6	C8	1.479586
C6	C7	1.400130
C6	C9	1.391608
C7	C10	1.390607
C8	C11	1.393453
C8	C12	1.392705
C9	C13	1.386135
C9	H24	1.082655
C10	H25	1.081192
C10	C14	1.385682
C11	C17	1.386116
C11	H27	1.083507
C12	H28	1.082294
C12	C18	1.386293
C13	H29	1.081562
C13	C14	1.386303
C14	H30	1.081541
C15	C16	1.493823
C16	C21	1.389923
C16	C20	1.388387
C17	C19	1.385460
C17	H31	1.081252
C18	C19	1.385804
C18	H32	1.081276
C20	C22	1.383679
C20	H33	1.082177
C22	H34	1.080068
C22	C23	1.383062
C23	H35	1.082101

Solvation input


CPCM Dielectric	-0.03572594Eh
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	-1798.37944926	Eh
Nuclear Repulsion	2097.46731696	Eh
Electronic Energy	-3895.84676621	Eh
One Electron Energy	-6632.86618366	Eh
Two Electron Energy	2737.01941745	Eh
Potential Energy	-3591.73575788	Eh
Kinetic Energy	1793.35630863	Eh
Virial Ratio	2.00280097
Dispersion correction	-0.020414298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.13733	-14.68321	2.45411
y	2.35533	-2.72134	-0.36601
z	9.71742	-8.38784	1.32958
μ [Debye]			7.15524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.37944926	Eh
Final Single Point Energy	-1798.39986355
CPCM Dielectric	-0.03572594	Eh
Nuclear Repulsion	2097.46731696	Eh
Dispersion correction	-0.020414298	Eh

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