mandipropamid_CONF305_octanol

Title:	mandipropamid_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398815
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_CONF305_octanol
Cl	-3.039687	-5.417545	3.342404
O	0.776704	-0.815090	0.356531
O	-0.504110	2.264238	-3.086672
O	-1.882870	0.982728	1.818398
O	2.034696	2.231219	-3.477123
N	0.367117	1.162122	1.986099
C	0.028866	3.603977	1.627031
C	0.401940	2.472084	2.600177
C	0.595330	3.356201	0.256934
C	-0.585811	-0.633103	0.649009
C	-0.755401	0.593351	1.545766
C	-1.199681	-1.838561	1.318900
C	-0.253187	2.980736	-0.786463
C	1.960330	3.378696	0.025735
C	0.247489	2.627356	-2.030323
C	1.637635	2.621700	-2.239572
C	2.480085	3.008475	-1.212064
C	-2.467014	-2.275475	0.959288
C	-0.509826	-2.513513	2.321593
C	-3.045719	-3.372385	1.581313
C	-1.071304	-3.613720	2.948374
C	-2.337345	-4.035099	2.569605
C	1.053852	-1.715482	-0.692145
C	3.400121	1.953802	-3.697590
C	-1.896310	2.117146	-2.902582
C	0.626178	-1.218319	-1.997918
C	3.851415	0.762833	-2.981524
C	0.296376	-0.813789	-3.080397
C	4.213419	-0.230408	-2.411075
H	0.399095	4.542800	2.045726
H	-1.055984	3.697180	1.564368
H	1.419440	2.614267	2.960777
H	-0.250177	2.498501	3.474006
H	-1.152464	-0.403489	-0.265113
H	1.235500	0.811129	1.613419
H	-1.320369	2.959449	-0.603825
H	2.644290	3.665159	0.815736
H	3.553591	3.023144	-1.346323
H	-3.013685	-1.763577	0.176880
H	0.478610	-2.188946	2.622560
H	-4.032669	-3.706188	1.290328
H	-0.525557	-4.134887	3.723410
H	2.136015	-1.859179	-0.696279
H	0.602673	-2.698003	-0.511690
H	3.497350	1.789021	-4.771648
H	4.038383	2.808870	-3.451778
H	-2.134585	1.379265	-2.131167
H	-2.379450	3.064526	-2.647428
H	-2.297895	1.769262	-3.852159
H	0.002167	-0.477739	-4.049009
H	4.541855	-1.112143	-1.907725

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	1.732530
O2	C23	1.409694
O2	C10	1.405386
O3	C15	1.346339
O3	C25	1.412001
O4	C11	1.223572
O5	C24	1.410656
O5	C16	1.357080
N6	H35	1.008055
N6	C8	1.447171
N6	C11	1.333207
C7	H31	1.090648
C7	C9	1.503143
C7	H30	1.092595
C7	C8	1.538629
C8	H32	1.088832
C8	H33	1.090656
C9	C14	1.384624
C9	C13	1.396292
C10	H34	1.099744
C10	C12	1.509543
C10	C11	1.528765
C12	C18	1.387929
C12	C19	1.391709
C13	C15	1.386630
C13	H36	1.082907
C14	H37	1.083496
C14	C17	1.392607
C15	C16	1.405818
C16	C17	1.383868
C17	H38	1.081968
C18	C20	1.387453
C18	H39	1.083075
C19	C21	1.385124
C19	H40	1.083019
C20	C22	1.384812
C20	H41	1.081743
C21	H42	1.081728
C21	C22	1.387042
C23	H44	1.096118
C23	C26	1.461205
C23	H43	1.091670
C24	H45	1.090966
C24	H46	1.094963
C24	C27	1.461104
C25	H49	1.088113
C25	H48	1.093644
C25	H47	1.093766
C26	C28	1.201738
C27	C29	1.201244
C28	H50	1.066629
C29	H51	1.067093

Solvation input


CPCM Dielectric	-0.04789796Eh
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	-1705.52743830	Eh
Nuclear Repulsion	2913.18855543	Eh
Electronic Energy	-4618.71599373	Eh
One Electron Energy	-8125.86506981	Eh
Two Electron Energy	3507.14907608	Eh
Potential Energy	-3404.97166797	Eh
Kinetic Energy	1699.44422966	Eh
Virial Ratio	2.00357953
Dispersion correction	-0.031909694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.51508	-8.56119	1.95389
y	22.52952	-22.28470	0.24482
z	-10.23737	9.68479	-0.55258
μ [Debye]			5.19856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5274383	Eh
Final Single Point Energy	-1705.559348
CPCM Dielectric	-0.04789796	Eh
Nuclear Repulsion	2913.18855543	Eh
Dispersion correction	-0.031909694	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License