boscalid_CONF6_octanol

Title:	boscalid_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423273
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_CONF6_octanol
Cl	-4.453311	-2.305097	1.060713
Cl	-1.192217	1.480807	1.009056
O	2.954320	1.749624	0.327227
N	1.347176	0.344178	-0.442239
N	-1.181673	3.880589	0.064204
C	1.363930	-2.062110	-0.351209
C	2.068924	-0.861287	-0.507369
C	-0.080633	-2.081500	-0.015273
C	2.036784	-3.269386	-0.511056
C	3.433277	-0.895123	-0.793679
C	-0.510513	-1.776485	1.273720
C	-1.027167	-2.448830	-0.967861
C	3.393609	-3.303194	-0.788892
C	4.086674	-2.110121	-0.923570
C	1.819132	1.551108	-0.062811
C	0.889257	2.716798	-0.227210
C	-1.852283	-1.847320	1.612966
C	-2.374713	-2.516148	-0.646119
C	-2.774062	-2.215362	0.645655
C	1.428572	3.861454	-0.808392
C	-0.433727	2.813946	0.199101
C	0.648174	4.990550	-0.972874
C	-0.658670	4.950412	-0.520923
H	1.486170	-4.194561	-0.395058
H	3.990261	0.017160	-0.938203
H	0.378178	0.287456	-0.719710
H	0.209190	-1.492833	2.031011
H	-0.714348	-2.686927	-1.976686
H	3.902528	-4.251604	-0.898390
H	5.145798	-2.116906	-1.145654
H	-2.170148	-1.618686	2.621224
H	-3.098698	-2.801873	-1.397089
H	2.458174	3.860063	-1.140600
H	1.045418	5.883427	-1.433794
H	-1.310343	5.809277	-0.623448

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	1.732109
Cl2	C21	1.734530
O3	C15	1.216631
N4	C7	1.406523
N4	C15	1.350329
N4	H26	1.009537
N5	C21	1.309713
N5	C23	1.326811
C6	C7	1.401206
C6	C9	1.391330
C6	C8	1.483237
C7	C10	1.394481
C8	C11	1.392600
C8	C12	1.392222
C9	C13	1.385392
C9	H24	1.082857
C10	C14	1.385648
C10	H25	1.078600
C11	H27	1.082553
C11	C17	1.385804
C12	H28	1.082716
C12	C18	1.387058
C13	C14	1.386326
C13	H29	1.081883
C14	H30	1.082179
C15	C16	1.500176
C16	C20	1.392433
C16	C21	1.393365
C17	C19	1.385937
C17	H31	1.081617
C18	H32	1.081549
C18	C19	1.385147
C20	C22	1.382365
C20	H33	1.081871
C22	H34	1.080500
C22	C23	1.383370
C23	H35	1.082977

Solvation input


CPCM Dielectric	-0.02561207Eh
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	-1798.38914017	Eh
Nuclear Repulsion	2065.08329295	Eh
Electronic Energy	-3863.47243311	Eh
One Electron Energy	-6568.02477526	Eh
Two Electron Energy	2704.55234215	Eh
Potential Energy	-3591.72791016	Eh
Kinetic Energy	1793.33876999	Eh
Virial Ratio	2.00281618
Dispersion correction	-0.018777698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.28309	-17.82269	0.46040
y	-1.95943	2.14389	0.18446
z	-8.79101	7.13093	-1.66008
μ [Debye]			4.40388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38914017	Eh
Final Single Point Energy	-1798.40791787
CPCM Dielectric	-0.02561207	Eh
Nuclear Repulsion	2065.08329295	Eh
Dispersion correction	-0.018777698	Eh

Report data

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