boscalid_CONF2_water

Title:	boscalid_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423264
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_CONF2_water
Cl	-4.507822	-1.891997	0.548368
Cl	-1.269638	1.094405	-1.001734
O	2.646202	1.625387	-1.227731
N	1.552244	0.362148	0.317280
N	-1.399687	3.532060	-0.132842
C	1.458811	-2.045808	0.051938
C	2.213093	-0.867405	0.117627
C	-0.015754	-2.025109	0.189949
C	2.116421	-3.251872	-0.171393
C	3.596787	-0.916483	-0.018823
C	-0.622101	-1.664522	1.390961
C	-0.823643	-2.361981	-0.892354
C	3.492929	-3.299458	-0.326110
C	4.231039	-2.128149	-0.244134
C	1.750380	1.477190	-0.415991
C	0.800303	2.595123	-0.120748
C	-2.002490	-1.620141	1.509493
C	-2.205286	-2.326215	-0.788770
C	-2.782232	-1.948629	0.413248
C	1.310106	3.801626	0.340907
C	-0.571016	2.540435	-0.350381
C	0.447926	4.854878	0.590188
C	-0.899755	4.668676	0.341669
H	1.535542	-4.163944	-0.223120
H	4.184636	-0.014039	0.062314
H	0.732986	0.349471	0.906254
H	-0.016545	-1.425163	2.257142
H	-0.373379	-2.643266	-1.835397
H	3.984948	-4.246603	-0.500949
H	5.307315	-2.152883	-0.348997
H	-2.457666	-1.337296	2.448544
H	-2.820369	-2.584290	-1.639873
H	2.372442	3.907662	0.517020
H	0.811709	5.800344	0.964357
H	-1.610448	5.464471	0.522266

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	1.731798
Cl2	C21	1.733014
O3	C15	1.217941
N4	H26	1.009076
N4	C7	1.410100
N4	C15	1.349171
N5	C23	1.329281
N5	C21	1.310473
C6	C7	1.400675
C6	C9	1.391732
C6	C8	1.481154
C7	C10	1.391271
C8	C11	1.392878
C8	C12	1.391958
C9	H24	1.082576
C9	C13	1.385993
C10	C14	1.386065
C10	H25	1.080072
C11	C17	1.386179
C11	H27	1.083633
C12	H28	1.082215
C12	C18	1.385982
C13	C14	1.386900
C13	H29	1.081543
C14	H30	1.081655
C15	C16	1.496526
C16	C20	1.388767
C16	C21	1.391488
C17	H31	1.081205
C17	C19	1.384794
C18	H32	1.081345
C18	C19	1.385744
C20	H33	1.082043
C20	C22	1.383776
C22	C23	1.382996
C22	H34	1.079929
C23	H35	1.082123

Solvation input


CPCM Dielectric	-0.03404640Eh
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	-1798.38129599	Eh
Nuclear Repulsion	2094.58294887	Eh
Electronic Energy	-3892.96424487	Eh
One Electron Energy	-6627.33402211	Eh
Two Electron Energy	2734.36977724	Eh
Potential Energy	-3591.73836159	Eh
Kinetic Energy	1793.35706560	Eh
Virial Ratio	2.00280158
Dispersion correction	-0.019671406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.98941	-18.15296	0.83645
y	-1.61445	1.82236	0.20791
z	3.79185	-1.97233	1.81953
μ [Debye]			5.11752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38129599	Eh
Final Single Point Energy	-1798.4009674
CPCM Dielectric	-0.0340464	Eh
Nuclear Repulsion	2094.58294887	Eh
Dispersion correction	-0.019671406	Eh

Report data

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