boscalid_CONF7_octanol

Title:	boscalid_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423272
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_CONF7_octanol
Cl	-4.766253	-3.311723	-1.001677
Cl	0.488738	1.175490	-1.782186
O	-1.148431	2.681295	1.466172
N	-0.122030	0.683664	1.379312
N	2.331433	2.972354	-1.503591
C	0.713734	-1.432000	0.529527
C	0.953163	-0.193533	1.138159
C	-0.650141	-1.868977	0.155167
C	1.794627	-2.268169	0.266778
C	2.246889	0.158661	1.508796
C	-1.623974	-2.097940	1.125119
C	-0.973450	-2.100905	-1.179312
C	3.088513	-1.897178	0.597681
C	3.311411	-0.682122	1.226350
C	-0.191681	2.008249	1.125621
C	0.957635	2.659942	0.425932
C	-2.891870	-2.537750	0.778125
C	-2.236014	-2.543106	-1.542716
C	-3.187122	-2.756293	-0.557739
C	1.623776	3.698546	1.063245
C	1.354037	2.369846	-0.875193
C	2.667071	4.338931	0.418156
C	2.990813	3.931568	-0.864142
H	1.613795	-3.226778	-0.203362
H	2.427904	1.088037	2.031013
H	-0.975138	0.291422	1.755432
H	-1.392717	-1.959505	2.174857
H	-0.233256	-1.936336	-1.951712
H	3.913776	-2.562325	0.380887
H	4.312155	-0.390392	1.516127
H	-3.632632	-2.715307	1.545843
H	-2.470620	-2.716230	-2.584181
H	1.339979	3.986364	2.067360
H	3.215341	5.137719	0.896380
H	3.802996	4.399557	-1.406273

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	1.731831
Cl2	C21	1.731434
O3	C15	1.218333
N4	C7	1.408428
N4	C15	1.350458
N4	H26	1.011491
N5	C21	1.308894
N5	C23	1.328069
C6	C7	1.400557
C6	C8	1.480287
C6	C9	1.391598
C7	C10	1.391093
C8	C11	1.393406
C8	C12	1.392535
C9	C13	1.386100
C9	H24	1.082896
C10	C14	1.385604
C10	H25	1.081303
C11	H27	1.083787
C11	C17	1.386145
C12	C18	1.386244
C12	H28	1.082392
C13	C14	1.386099
C13	H29	1.081887
C14	H30	1.081927
C15	C16	1.495057
C16	C21	1.390761
C16	C20	1.388744
C17	C19	1.385448
C17	H31	1.081502
C18	C19	1.385725
C18	H32	1.081509
C20	H33	1.082417
C20	C22	1.383726
C22	C23	1.383850
C22	H34	1.080445
C23	H35	1.082849

Solvation input


CPCM Dielectric	-0.02974971Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1798.38675088	Eh
Nuclear Repulsion	2093.49065102	Eh
Electronic Energy	-3891.87740190	Eh
One Electron Energy	-6624.84772234	Eh
Two Electron Energy	2732.97032044	Eh
Potential Energy	-3591.73475914	Eh
Kinetic Energy	1793.34800826	Eh
Virial Ratio	2.00280968
Dispersion correction	-0.020303073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.11102	-14.81392	2.29709
y	2.28035	-2.60928	-0.32893
z	9.75992	-8.51606	1.24386
μ [Debye]			6.69223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38675088	Eh
Final Single Point Energy	-1798.40705396
CPCM Dielectric	-0.02974971	Eh
Nuclear Repulsion	2093.49065102	Eh
Dispersion correction	-0.020303073	Eh

Report data

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