boscalid_CONF10_water

Title:	boscalid_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423268
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_CONF10_water
Cl	-5.128078	-3.205318	-1.212515
Cl	2.831816	3.313586	-1.324015
O	-0.181720	2.244186	-1.746749
N	0.460166	0.245697	-0.933820
N	2.522005	3.856633	1.194290
C	0.430850	-1.734051	0.466966
C	1.108075	-0.610751	-0.020113
C	-0.948355	-2.065770	0.045421
C	1.101452	-2.586784	1.342121
C	2.430943	-0.380231	0.341848
C	-2.010414	-1.179726	0.218899
C	-1.207731	-3.311643	-0.523764
C	2.403380	-2.330564	1.739564
C	3.070619	-1.224829	1.233100
C	0.378377	1.590652	-0.882889
C	0.965366	2.270531	0.313196
C	-3.297076	-1.524488	-0.162827
C	-2.487959	-3.669959	-0.914128
C	-3.524079	-2.768963	-0.729613
C	0.399937	2.123017	1.571003
C	2.031721	3.155104	0.204391
C	0.899702	2.860931	2.631074
C	1.957075	3.718820	2.391083
H	0.582173	-3.453967	1.729486
H	2.975248	0.446279	-0.095230
H	-0.071135	-0.189850	-1.678508
H	-1.848859	-0.212874	0.677337
H	-0.396358	-4.011396	-0.677177
H	2.897353	-2.997446	2.433004
H	4.096670	-1.029001	1.512879
H	-4.112029	-0.830108	-0.012593
H	-2.669220	-4.638226	-1.359965
H	-0.428023	1.442721	1.723786
H	0.477860	2.772504	3.621380
H	2.375340	4.320210	3.187440

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	1.731015
Cl2	C21	1.732424
O3	C15	1.219455
N4	C7	1.410018
N4	H26	1.013184
N4	C15	1.348402
N5	C23	1.330583
N5	C21	1.308595
C6	C8	1.479846
C6	C7	1.399172
C6	C9	1.393828
C7	C10	1.390732
C8	C12	1.394076
C8	C11	1.393965
C9	C13	1.385145
C9	H24	1.082455
C10	H25	1.081861
C10	C14	1.384508
C11	C17	1.385668
C11	H27	1.082159
C12	H28	1.082366
C12	C18	1.385553
C13	H29	1.081480
C13	C14	1.387214
C14	H30	1.081391
C15	C16	1.495798
C16	C21	1.389756
C16	C20	1.386921
C17	H31	1.081149
C17	C19	1.386180
C18	H32	1.081280
C18	C19	1.385418
C20	H33	1.082434
C20	C22	1.384931
C22	C23	1.382609
C22	H34	1.080035
C23	H35	1.082035

Solvation input


CPCM Dielectric	-0.03647026Eh
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	-1798.37908310	Eh
Nuclear Repulsion	2042.58866278	Eh
Electronic Energy	-3840.96774588	Eh
One Electron Energy	-6522.33743682	Eh
Two Electron Energy	2681.36969094	Eh
Potential Energy	-3591.72699292	Eh
Kinetic Energy	1793.34790981	Eh
Virial Ratio	2.00280546
Dispersion correction	-0.019519508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.58898	-6.29648	0.29249
y	-7.86854	5.67144	-2.19710
z	13.55238	-11.00580	2.54658
μ [Debye]			8.58130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.3790831	Eh
Final Single Point Energy	-1798.39860261
CPCM Dielectric	-0.03647026	Eh
Nuclear Repulsion	2042.58866278	Eh
Dispersion correction	-0.019519508	Eh

Report data

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