mandipropamid_CONF18_octanol

Title:	mandipropamid_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398841
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_CONF18_octanol
Cl	2.864344	-2.707153	0.942809
O	-3.155527	-0.949034	-1.270918
O	1.803407	1.033799	2.096515
O	-2.810151	0.935868	1.722996
O	3.530072	0.687312	0.233360
N	-2.687186	1.594636	-0.446013
C	-1.234142	3.523709	-0.924462
C	-2.486158	3.008703	-0.221704
C	0.024975	2.747198	-0.638829
C	-2.768425	-0.781037	0.068169
C	-2.775919	0.683969	0.525294
C	-1.360781	-1.294511	0.251219
C	0.310095	2.264547	0.642770
C	0.940580	2.510863	-1.648036
C	1.473560	1.560603	0.901995
C	2.409683	1.355773	-0.130020
C	2.131807	1.830956	-1.397048
C	-0.422428	-1.234193	-0.773832
C	-0.969259	-1.779790	1.494268
C	0.878746	-1.668465	-0.568264
C	0.331180	-2.203659	1.717228
C	1.246424	-2.147691	0.678705
C	-4.548511	-0.881296	-1.495988
C	4.591053	0.582786	-0.687578
C	0.887970	1.165149	3.164362
C	-5.256742	-2.040357	-0.956102
C	4.348106	-0.396302	-1.744961
C	-5.834147	-2.991480	-0.503219
C	4.163299	-1.198243	-2.620179
H	-1.107398	4.571390	-0.634364
H	-1.403561	3.532858	-2.004274
H	-2.432541	3.181813	0.851021
H	-3.350769	3.569406	-0.584311
H	-3.435051	-1.327524	0.747292
H	-2.632921	1.265804	-1.399316
H	-0.392343	2.444640	1.445880
H	0.741797	2.860928	-2.653767
H	2.820957	1.676955	-2.216568
H	-0.687637	-0.851329	-1.750543
H	-1.685072	-1.836563	2.304861
H	1.595947	-1.626575	-1.376797
H	0.620267	-2.579790	2.689328
H	-4.989251	0.033977	-1.083697
H	-4.685760	-0.838371	-2.577991
H	4.835816	1.554802	-1.130083
H	5.459575	0.270845	-0.105322
H	1.312039	0.616093	4.002618
H	0.754360	2.209030	3.462745
H	-0.090495	0.739269	2.927442
H	-6.349144	-3.836813	-0.104411
H	3.997785	-1.916552	-3.392214

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	1.732170
O2	C10	1.404003
O2	C23	1.412675
O3	C25	1.412648
O3	C15	1.346551
O4	C11	1.224384
O5	C16	1.354310
O5	C24	1.408806
N6	C8	1.445791
N6	C11	1.334401
N6	H35	1.009882
C7	H31	1.093060
C7	H30	1.094466
C7	C8	1.525334
C7	C9	1.506629
C8	H32	1.087925
C8	H33	1.092439
C9	C14	1.382999
C9	C13	1.398836
C10	C11	1.534686
C10	H34	1.097382
C10	C12	1.509511
C12	C19	1.390667
C12	C18	1.390998
C13	C15	1.384336
C13	H36	1.082053
C14	C17	1.394378
C14	H37	1.083307
C15	C16	1.408310
C16	C17	1.381439
C17	H38	1.081784
C18	H39	1.082074
C18	C20	1.387049
C19	H40	1.082900
C19	C21	1.385827
C20	H41	1.081600
C20	C22	1.385560
C21	C22	1.385400
C21	H42	1.081677
C23	H44	1.091517
C23	C26	1.461674
C23	H43	1.096339
C24	H46	1.091174
C24	C27	1.461402
C24	H45	1.095689
C25	H49	1.093114
C25	H48	1.093879
C25	H47	1.088104
C26	C28	1.201305
C27	C29	1.201362
C28	H50	1.067173
C29	H51	1.067427

Solvation input


CPCM Dielectric	-0.04738460Eh
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	-1705.52722583	Eh
Nuclear Repulsion	3029.81980431	Eh
Electronic Energy	-4735.34703014	Eh
One Electron Energy	-8359.87723812	Eh
Two Electron Energy	3624.53020798	Eh
Potential Energy	-3404.94880538	Eh
Kinetic Energy	1699.42157955	Eh
Virial Ratio	2.00359278
Dispersion correction	-0.034883413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.07560	12.83252	-1.24307
y	16.58365	-15.38331	1.20034
z	-4.14953	2.29841	-1.85112
μ [Debye]			6.43667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52722583	Eh
Final Single Point Energy	-1705.56210924
CPCM Dielectric	-0.0473846	Eh
Nuclear Repulsion	3029.81980431	Eh
Dispersion correction	-0.034883413	Eh

Report data

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