mandipropamid_CONF147_octanol

Title:	mandipropamid_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398848
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
mandipropamid_CONF147_octanol
Cl	2.731723	-2.769653	0.298043
O	-3.638709	-0.750672	-0.300643
O	2.080923	1.211546	1.700034
O	-2.369711	1.217839	2.304712
O	3.218695	0.479789	-0.470918
N	-2.909406	1.737582	0.163672
C	-1.525000	3.555603	-0.762631
C	-2.615115	3.151200	0.227243
C	-0.275627	2.715883	-0.703406
C	-2.854864	-0.593590	0.850570
C	-2.706379	0.891471	1.173871
C	-1.457606	-1.160424	0.699576
C	0.318330	2.380621	0.519379
C	0.318962	2.265609	-1.867493
C	1.468097	1.612445	0.570065
C	2.081562	1.193386	-0.627141
C	1.497077	1.519015	-1.835465
C	-0.742401	-1.556652	1.824289
C	-0.850268	-1.238924	-0.548279
C	0.554537	-2.033168	1.711644
C	0.439278	-1.732333	-0.677795
C	1.131757	-2.126965	0.455199
C	-4.107772	-2.069600	-0.489460
C	3.886078	0.047492	-1.636198
C	1.492519	1.545428	2.939414
C	-4.939736	-2.097782	-1.682689
C	5.127605	-0.596557	-1.235285
C	-5.617770	-2.135078	-2.672476
C	6.166930	-1.114665	-0.932539
H	-1.286967	4.607098	-0.574151
H	-1.927092	3.517083	-1.777936
H	-2.325593	3.392888	1.247447
H	-3.519603	3.725156	0.015080
H	-3.341108	-1.058762	1.718582
H	-3.190690	1.359955	-0.728907
H	-0.133207	2.725560	1.440304
H	-0.126015	2.498275	-2.827366
H	1.930932	1.194347	-2.771969
H	-1.198569	-1.501436	2.804968
H	-1.378045	-0.925867	-1.440103
H	1.099654	-2.340036	2.594175
H	0.894771	-1.805502	-1.656229
H	-3.282429	-2.782451	-0.602902
H	-4.697845	-2.398628	0.375260
H	3.272252	-0.655633	-2.210856
H	4.120046	0.890538	-2.297192
H	1.479643	2.625793	3.109658
H	0.472716	1.161653	3.029779
H	2.108626	1.081918	3.707397
H	-6.221064	-2.167215	-3.552228
H	7.086399	-1.579461	-0.653844

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	C22	1.731369
O2	C10	1.401563
O2	C23	1.412531
O3	C15	1.346516
O3	C25	1.412005
O4	C11	1.224199
O5	C24	1.410730
O5	C16	1.351554
N6	C8	1.445325
N6	C11	1.333276
N6	H35	1.009168
C7	H30	1.094452
C7	C9	1.506509
C7	H31	1.092706
C7	C8	1.527005
C8	H32	1.087682
C8	H33	1.092034
C9	C13	1.400139
C9	C14	1.382527
C10	C11	1.527081
C10	C12	1.515398
C10	H34	1.098300
C12	C18	1.390501
C12	C19	1.390023
C13	H36	1.082114
C13	C15	1.383701
C14	C17	1.395128
C14	H37	1.083279
C15	C16	1.408990
C16	C17	1.381197
C17	H38	1.081979
C18	H39	1.082991
C18	C20	1.386292
C19	H40	1.082545
C19	C21	1.386779
C20	C22	1.385870
C20	H41	1.081749
C21	H42	1.081740
C21	C22	1.385257
C23	H44	1.097354
C23	H43	1.096456
C23	C26	1.454907
C24	H46	1.096531
C24	C27	1.454964
C24	H45	1.096083
C25	H49	1.088222
C25	H47	1.093772
C25	H48	1.093365
C26	C28	1.200333
C27	C29	1.200120
C28	H50	1.067221
C29	H51	1.067300

Solvation input


CPCM Dielectric	-0.04827787Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1705.52678756	Eh
Nuclear Repulsion	3018.04550894	Eh
Electronic Energy	-4723.57229650	Eh
One Electron Energy	-8335.89835758	Eh
Two Electron Energy	3612.32606108	Eh
Potential Energy	-3404.96608065	Eh
Kinetic Energy	1699.43929309	Eh
Virial Ratio	2.00358206
Dispersion correction	-0.034334898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.03790	11.50992	-1.52798
y	14.54184	-14.39853	0.14331
z	-1.67021	0.08473	-1.58548
μ [Debye]			5.60869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52678756	Eh
Final Single Point Energy	-1705.56112246
CPCM Dielectric	-0.04827787	Eh
Nuclear Repulsion	3018.04550894	Eh
Dispersion correction	-0.034334898	Eh

Report data

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