boscalid_CONF2_octanol

Title:	boscalid_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423276
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_CONF2_octanol
Cl	-4.513530	-2.027959	0.690610
Cl	-1.055081	1.332796	-1.487137
O	3.020244	1.903513	-0.592278
N	1.478179	0.339756	0.011920
N	-1.292988	3.660562	-0.404258
C	1.443474	-2.057383	0.026754
C	2.183773	-0.866541	-0.082775
C	-0.028946	-2.044544	0.206692
C	2.102285	-3.277157	-0.072077
C	3.563221	-0.932970	-0.280116
C	-0.615236	-1.586280	1.385330
C	-0.856906	-2.504161	-0.814792
C	3.472661	-3.342403	-0.269037
C	4.193916	-2.164508	-0.371310
C	1.889311	1.594694	-0.266483
C	0.858747	2.666884	-0.076691
C	-1.993385	-1.575681	1.540196
C	-2.234847	-2.505580	-0.671840
C	-2.791887	-2.035709	0.506563
C	1.267226	3.815360	0.595079
C	-0.448495	2.672368	-0.561500
C	0.382441	4.860609	0.783415
C	-0.894055	4.734455	0.265030
H	1.525754	-4.189816	0.013293
H	4.152492	-0.035435	-0.365307
H	0.510836	0.241767	0.279968
H	0.004957	-1.242617	2.204380
H	-0.423901	-2.860075	-1.740559
H	3.967370	-4.301674	-0.340128
H	5.264900	-2.192789	-0.524274
H	-2.431789	-1.218302	2.461693
H	-2.863044	-2.864664	-1.475531
H	2.277057	3.881728	0.977455
H	0.676429	5.754613	1.313776
H	-1.623453	5.525922	0.383786

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	1.731470
Cl2	C21	1.737586
O3	C15	1.216767
N4	H26	1.008565
N4	C7	1.400708
N4	C15	1.349595
N5	C23	1.326778
N5	C21	1.309359
C6	C7	1.406465
C6	C9	1.389837
C6	C8	1.483430
C7	C10	1.395075
C8	C11	1.393890
C8	C12	1.392909
C9	C13	1.385994
C9	H24	1.082877
C10	C14	1.386643
C10	H25	1.077064
C11	C17	1.386864
C11	H27	1.083322
C12	H28	1.082226
C12	C18	1.385337
C13	C14	1.384957
C13	H29	1.081662
C14	H30	1.082222
C15	C16	1.499225
C16	C20	1.391807
C16	C21	1.394257
C17	H31	1.081238
C17	C19	1.384785
C18	H32	1.081431
C18	C19	1.385535
C20	H33	1.081839
C20	C22	1.382339
C22	C23	1.383503
C22	H34	1.080257
C23	H35	1.082841

Solvation input


CPCM Dielectric	-0.02417642Eh
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	-1798.39012134	Eh
Nuclear Repulsion	2068.61875657	Eh
Electronic Energy	-3867.00887790	Eh
One Electron Energy	-6574.98752169	Eh
Two Electron Energy	2707.97864379	Eh
Potential Energy	-3591.72851662	Eh
Kinetic Energy	1793.33839528	Eh
Virial Ratio	2.00281694
Dispersion correction	-0.018588356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.80842	-17.54054	0.26788
y	-2.39383	2.46648	0.07265
z	4.49728	-3.19152	1.30576
μ [Debye]			3.39313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.39012134	Eh
Final Single Point Energy	-1798.40870969
CPCM Dielectric	-0.02417642	Eh
Nuclear Repulsion	2068.61875657	Eh
Dispersion correction	-0.018588356	Eh

Report data

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