boscalid_CONF1_water

Title:	boscalid_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423269
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_CONF1_water
Cl	-4.779056	-0.886806	-0.060334
Cl	2.623733	1.868344	0.670257
O	0.622808	1.653428	-2.855213
N	1.652298	-0.027454	-1.796033
N	0.304134	2.359523	1.698782
C	1.174507	-1.490316	0.147229
C	2.060489	-0.877154	-0.744938
C	-0.294136	-1.346194	0.076827
C	1.712811	-2.299754	1.151346
C	3.426785	-1.132199	-0.655155
C	-1.015714	-1.042264	1.229598
C	-0.992432	-1.542100	-1.113730
C	3.071359	-2.540815	1.246658
C	3.933502	-1.964618	0.324571
C	0.863892	1.066664	-1.808083
C	0.228116	1.553327	-0.549505
C	-2.393828	-0.909903	1.198732
C	-2.370548	-1.409405	-1.160513
C	-3.059622	-1.085259	-0.002311
C	-1.144435	1.778734	-0.575554
C	0.894442	1.911754	0.616846
C	-1.783393	2.247559	0.555263
C	-1.016817	2.500230	1.678068
H	1.038915	-2.780927	1.848553
H	4.097878	-0.653124	-1.356471
H	2.104835	-0.203537	-2.683767
H	-0.496956	-0.879044	2.165491
H	-0.465234	-1.811146	-2.019133
H	3.451786	-3.188620	2.024628
H	4.997692	-2.150901	0.374783
H	-2.934485	-0.652804	2.099110
H	-2.897600	-1.561909	-2.092309
H	-1.707910	1.564448	-1.473229
H	-2.851599	2.406332	0.571223
H	-1.474741	2.849346	2.594391

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	1.731821
Cl2	C21	1.730660
O3	C15	1.224294
N4	C7	1.411882
N4	H26	1.011863
N4	C15	1.348638
N5	C21	1.311315
N5	C23	1.328585
C6	C7	1.398890
C6	C9	1.397574
C6	C8	1.477376
C7	C10	1.392793
C8	C11	1.393531
C8	C12	1.394067
C9	C13	1.383057
C9	H24	1.082479
C10	C14	1.381863
C10	H25	1.082461
C11	C17	1.384800
C11	H27	1.082426
C12	H28	1.081701
C12	C18	1.385280
C13	H29	1.081487
C13	C14	1.387638
C14	H30	1.081537
C15	C16	1.491667
C16	C21	1.390264
C16	C20	1.391180
C17	C19	1.384390
C17	H31	1.081245
C18	C19	1.386119
C18	H32	1.081335
C20	H33	1.081315
C20	C22	1.380873
C22	C23	1.382813
C22	H34	1.080059
C23	H35	1.082231

Solvation input


CPCM Dielectric	-0.03399384Eh
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	-1798.37672932	Eh
Nuclear Repulsion	2202.14731229	Eh
Electronic Energy	-4000.52404161	Eh
One Electron Energy	-6842.00999924	Eh
Two Electron Energy	2841.48595763	Eh
Potential Energy	-3591.75206870	Eh
Kinetic Energy	1793.37533938	Eh
Virial Ratio	2.00278881
Dispersion correction	-0.024614505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51287	-5.42050	0.09236
y	-8.09950	6.49047	-1.60903
z	1.16383	-0.47823	0.68560
μ [Debye]			4.45183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.37672932	Eh
Final Single Point Energy	-1798.40134382
CPCM Dielectric	-0.03399384	Eh
Nuclear Repulsion	2202.14731229	Eh
Dispersion correction	-0.024614505	Eh

Report data

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