boscalid_CONF9_water

Title:	boscalid_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423257
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_CONF9_water
Cl	-4.544070	-1.719285	-0.516136
Cl	0.180926	1.970082	-2.123145
O	0.293917	0.265038	1.809577
N	1.677639	0.342174	0.025976
N	-0.340584	4.110832	-0.800660
C	1.387611	-2.088288	0.210305
C	2.210485	-0.956501	0.169115
C	-0.075424	-2.005183	0.025877
C	1.987739	-3.332218	0.400400
C	3.591784	-1.089590	0.257483
C	-0.941523	-2.550906	0.969266
C	-0.616575	-1.392200	-1.100589
C	3.363656	-3.464365	0.498826
C	4.170046	-2.339043	0.409143
C	0.748604	0.864740	0.850320
C	0.324392	2.275854	0.587247
C	-2.315424	-2.474538	0.806897
C	-1.988025	-1.297297	-1.273659
C	-2.827067	-1.837714	-0.312551
C	0.123495	3.078356	1.707701
C	0.054671	2.870676	-0.644730
C	-0.280797	4.391372	1.561369
C	-0.495302	4.865369	0.280914
H	1.362016	-4.214879	0.439838
H	4.213925	-0.204364	0.218745
H	2.148980	0.954776	-0.622259
H	-0.544398	-3.029698	1.855067
H	0.035382	-0.989420	-1.862944
H	3.803137	-4.443744	0.630837
H	5.246083	-2.428250	0.471806
H	-2.975145	-2.898248	1.551589
H	-2.393057	-0.815783	-2.153047
H	0.299225	2.671460	2.694045
H	-0.429174	5.031290	2.418457
H	-0.811740	5.886130	0.111518

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	1.733082
Cl2	C21	1.735719
O3	C15	1.219244
N4	C7	1.411018
N4	H26	1.008787
N4	C15	1.347488
N5	C21	1.310926
N5	C23	1.327805
C6	C7	1.399914
C6	C9	1.394149
C6	C8	1.476953
C7	C10	1.390507
C8	C12	1.391948
C8	C11	1.392093
C9	H24	1.082670
C9	C13	1.385748
C10	C14	1.385107
C10	H25	1.082675
C11	C17	1.385568
C11	H27	1.082402
C12	C18	1.385581
C12	H28	1.080956
C13	H29	1.081552
C13	C14	1.387320
C14	H30	1.081545
C15	C16	1.496799
C16	C20	1.392762
C16	C21	1.394392
C17	H31	1.081355
C17	C19	1.385816
C18	H32	1.081309
C18	C19	1.385558
C20	H33	1.081351
C20	C22	1.381621
C22	H34	1.079866
C22	C23	1.382118
C23	H35	1.082026

Solvation input


CPCM Dielectric	-0.03443154Eh
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	-1798.38023925	Eh
Nuclear Repulsion	2090.76231020	Eh
Electronic Energy	-3889.14254945	Eh
One Electron Energy	-6620.46195773	Eh
Two Electron Energy	2731.31940829	Eh
Potential Energy	-3591.73825287	Eh
Kinetic Energy	1793.35801363	Eh
Virial Ratio	2.00280046
Dispersion correction	-0.019332254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.71035	-13.55743	2.15292
y	-4.34000	5.21522	0.87522
z	9.08244	-8.68093	0.40151
μ [Debye]			5.99469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38023925	Eh
Final Single Point Energy	-1798.3995715
CPCM Dielectric	-0.03443154	Eh
Nuclear Repulsion	2090.7623102	Eh
Dispersion correction	-0.019332254	Eh

Report data

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