boscalid_CONF14_octanol

Title:	boscalid_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423277
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_CONF14_octanol
Cl	-4.376013	-1.749983	0.020632
Cl	-1.763184	1.635092	0.701166
O	1.035401	0.377597	1.565416
N	1.836976	0.388190	-0.553444
N	-0.896776	4.042998	0.306370
C	1.595674	-2.034222	-0.326631
C	2.400949	-0.908403	-0.520366
C	0.123816	-1.937592	-0.232567
C	2.213765	-3.281184	-0.247662
C	3.775295	-1.041227	-0.672491
C	-0.622606	-1.372899	-1.263321
C	-0.546826	-2.443091	0.877387
C	3.585390	-3.414893	-0.396679
C	4.368451	-2.292760	-0.624660
C	1.217849	0.944994	0.508822
C	0.804646	2.366573	0.293992
C	-2.005201	-1.316238	-1.194786
C	-1.928719	-2.391583	0.962551
C	-2.646852	-1.825273	-0.077978
C	1.757352	3.340646	0.030550
C	-0.513688	2.796375	0.420070
C	1.370000	4.666435	-0.079992
C	0.028868	4.966995	0.069029
H	1.603837	-4.162700	-0.093946
H	4.381123	-0.155530	-0.818133
H	1.969289	0.942166	-1.386947
H	-0.127765	-0.983451	-2.143748
H	0.013981	-2.875646	1.696146
H	4.038911	-4.395936	-0.344718
H	5.439021	-2.386701	-0.749851
H	-2.571669	-0.880203	-2.006300
H	-2.434451	-2.785430	1.833783
H	2.799643	3.066199	-0.073148
H	2.091475	5.446902	-0.274190
H	-0.322633	5.988491	-0.007152

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	1.733606
Cl2	C21	1.728824
O3	C15	1.213102
N4	C7	1.414324
N4	H26	1.009516
N4	C15	1.349725
N5	C21	1.309104
N5	C23	1.329255
C6	C7	1.397666
C6	C9	1.393982
C6	C8	1.478023
C7	C10	1.389104
C8	C12	1.391865
C8	C11	1.392292
C9	H24	1.082918
C9	C13	1.386160
C10	C14	1.385805
C10	H25	1.082912
C11	C17	1.385452
C11	H27	1.082446
C12	C18	1.385473
C12	H28	1.082578
C13	H29	1.082047
C13	C14	1.387207
C14	H30	1.081951
C15	C16	1.495920
C16	C21	1.392347
C16	C20	1.387757
C17	H31	1.081465
C17	C19	1.384952
C18	H32	1.081631
C18	C19	1.385324
C20	C22	1.385633
C20	H33	1.082795
C22	H34	1.080448
C22	C23	1.382454
C23	H35	1.082964

Solvation input


CPCM Dielectric	-0.03521983Eh
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	-1798.38889661	Eh
Nuclear Repulsion	2103.68204479	Eh
Electronic Energy	-3902.07094140	Eh
One Electron Energy	-6646.45667425	Eh
Two Electron Energy	2744.38573285	Eh
Potential Energy	-3591.74638202	Eh
Kinetic Energy	1793.35748541	Eh
Virial Ratio	2.00280558
Dispersion correction	-0.020052862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.87219	-20.72120	3.15099
y	-2.76694	3.58648	0.81954
z	-5.37207	3.32779	-2.04428
μ [Debye]			9.77170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38889661	Eh
Final Single Point Energy	-1798.40894948
CPCM Dielectric	-0.03521983	Eh
Nuclear Repulsion	2103.68204479	Eh
Dispersion correction	-0.020052862	Eh

Report data

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