boscalid_CONF14_water

Title:	boscalid_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423265
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_CONF14_water
Cl	-4.380116	-1.789721	0.052728
Cl	-1.784097	1.654625	0.574512
O	0.964768	0.371194	1.548251
N	1.829425	0.395002	-0.547686
N	-0.891342	4.064497	0.236816
C	1.591338	-2.029932	-0.320530
C	2.392525	-0.901407	-0.516068
C	0.119142	-1.943464	-0.220446
C	2.213811	-3.275775	-0.251533
C	3.765773	-1.031230	-0.682699
C	-0.635148	-1.376757	-1.244223
C	-0.543466	-2.464903	0.887251
C	3.584196	-3.406513	-0.413047
C	4.362187	-2.281193	-0.643937
C	1.188411	0.948076	0.500540
C	0.799016	2.375595	0.288109
C	-2.017997	-1.330130	-1.169584
C	-1.925245	-2.422685	0.979033
C	-2.650855	-1.851624	-0.053778
C	1.770686	3.341834	0.069741
C	-0.519638	2.814385	0.359899
C	1.397565	4.670535	-0.050346
C	0.054338	4.980507	0.042582
H	1.606734	-4.158818	-0.096859
H	4.368629	-0.144834	-0.833503
H	2.040387	0.977357	-1.345397
H	-0.147153	-0.978557	-2.123948
H	0.023406	-2.903955	1.698141
H	4.039907	-4.386536	-0.370132
H	5.431376	-2.371118	-0.780128
H	-2.590411	-0.892347	-1.975582
H	-2.424823	-2.828447	1.848043
H	2.813699	3.059765	0.005733
H	2.131444	5.446189	-0.212352
H	-0.283300	6.005100	-0.042457

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	1.733643
Cl2	C21	1.729150
O3	C15	1.216761
N4	C7	1.413774
N4	H26	1.009943
N4	C15	1.347430
N5	C21	1.309997
N5	C23	1.330831
C6	C7	1.397750
C6	C9	1.394402
C6	C8	1.478125
C7	C10	1.389399
C8	C12	1.392099
C8	C11	1.392203
C9	H24	1.082696
C9	C13	1.386050
C10	C14	1.385503
C10	H25	1.082532
C11	C17	1.385647
C11	H27	1.081951
C12	C18	1.385467
C12	H28	1.082429
C13	H29	1.081647
C13	C14	1.387417
C14	H30	1.081573
C15	C16	1.494846
C16	C21	1.391596
C16	C20	1.387604
C17	H31	1.081177
C17	C19	1.384734
C18	H32	1.081388
C18	C19	1.385395
C20	C22	1.385311
C20	H33	1.082375
C22	H34	1.080029
C22	C23	1.381657
C23	H35	1.082138

Solvation input


CPCM Dielectric	-0.04345854Eh
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	-1798.38151418	Eh
Nuclear Repulsion	2103.38606115	Eh
Electronic Energy	-3901.76757533	Eh
One Electron Energy	-6646.05153543	Eh
Two Electron Energy	2744.28396011	Eh
Potential Energy	-3591.74348007	Eh
Kinetic Energy	1793.36196588	Eh
Virial Ratio	2.00279896
Dispersion correction	-0.020011423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.08336	-20.65232	3.43104
y	-2.72182	3.65145	0.92963
z	-5.01564	2.89095	-2.12469
μ [Debye]			10.52641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38151418	Eh
Final Single Point Energy	-1798.4015256
CPCM Dielectric	-0.04345854	Eh
Nuclear Repulsion	2103.38606115	Eh
Dispersion correction	-0.020011423	Eh

Report data

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