boscalid_CONF4_water

Title:	boscalid_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423262
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_CONF4_water
Cl	-4.741617	-3.583812	-1.025644
Cl	1.137996	1.142971	-1.894882
O	-1.338478	2.746082	0.812059
N	-0.269914	0.789720	1.059775
N	2.734031	3.084253	-1.292778
C	0.596966	-1.430550	0.652740
C	0.813946	-0.106398	1.059517
C	-0.733072	-1.927688	0.232888
C	1.669248	-2.319684	0.690712
C	2.065390	0.282743	1.525736
C	-1.254012	-3.075520	0.830511
C	-1.483023	-1.305459	-0.765317
C	2.928751	-1.917005	1.102823
C	3.123099	-0.611269	1.525665
C	-0.310085	2.092820	0.714897
C	0.939085	2.772105	0.255310
C	-2.482685	-3.590787	0.450744
C	-2.712597	-1.809741	-1.157392
C	-3.204077	-2.950377	-0.543516
C	1.367951	3.885771	0.968136
C	1.665111	2.447368	-0.884905
C	2.500780	4.565913	0.558648
C	3.156458	4.119365	-0.574025
H	1.514043	-3.342097	0.370710
H	2.215908	1.278711	1.917023
H	-1.176149	0.397918	1.284640
H	-0.701052	-3.573398	1.616448
H	-1.108093	-0.422988	-1.264645
H	3.747767	-2.623131	1.106558
H	4.092101	-0.288168	1.880887
H	-2.869967	-4.477952	0.932096
H	-3.273503	-1.316639	-1.939102
H	0.828322	4.201347	1.851067
H	2.865928	5.424160	1.103017
H	4.049785	4.615763	-0.929108

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	1.731392
Cl2	C21	1.731865
O3	C15	1.222205
N4	C7	1.406336
N4	H26	1.012588
N4	C15	1.348564
N5	C23	1.329100
N5	C21	1.309417
C6	C7	1.402115
C6	C8	1.480683
C6	C9	1.393481
C7	C10	1.391008
C8	C11	1.395009
C8	C12	1.394994
C9	C13	1.385039
C9	H24	1.082506
C10	H25	1.080608
C10	C14	1.384921
C11	C17	1.385410
C11	H27	1.082287
C12	H28	1.081044
C12	C18	1.385596
C13	H29	1.081395
C13	C14	1.386186
C14	H30	1.081454
C15	C16	1.494347
C16	C20	1.390072
C16	C21	1.390201
C17	H31	1.081087
C17	C19	1.385310
C18	C19	1.385441
C18	H32	1.081127
C20	H33	1.081829
C20	C22	1.383320
C22	H34	1.079935
C22	C23	1.382847
C23	H35	1.081909

Solvation input


CPCM Dielectric	-0.03327999Eh
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	-1798.37916953	Eh
Nuclear Repulsion	2078.29544981	Eh
Electronic Energy	-3876.67461935	Eh
One Electron Energy	-6594.28133389	Eh
Two Electron Energy	2717.60671454	Eh
Potential Energy	-3591.72967690	Eh
Kinetic Energy	1793.35050736	Eh
Virial Ratio	2.00280406
Dispersion correction	-0.020040756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.39928	-12.33933	2.05995
y	3.19474	-3.33834	-0.14359
z	11.52109	-9.80540	1.71569
μ [Debye]			6.82395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.37916953	Eh
Final Single Point Energy	-1798.39921029
CPCM Dielectric	-0.03327999	Eh
Nuclear Repulsion	2078.29544981	Eh
Dispersion correction	-0.020040756	Eh

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