mandipropamid_CONF8_octanol

Title:	mandipropamid_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398789
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_CONF8_octanol
Cl	3.108531	-2.561287	0.929732
O	-3.076035	-1.404545	-1.246707
O	1.746400	1.064982	2.080961
O	-2.847021	0.531962	1.726465
O	3.512086	0.894005	0.229758
N	-2.805296	1.169039	-0.451812
C	-1.522246	3.202885	-0.974360
C	-2.720490	2.596687	-0.251503
C	-0.191841	2.560463	-0.674617
C	-2.690510	-1.194676	0.088230
C	-2.817749	0.268633	0.530491
C	-1.238563	-1.570717	0.266437
C	0.136891	2.117448	0.610686
C	0.751964	2.420584	-1.676422
C	1.368650	1.544587	0.880331
C	2.328217	1.435965	-0.144644
C	2.008060	1.874298	-1.415373
C	-0.322674	-1.445357	-0.772564
C	-0.788998	-1.987874	1.514346
C	1.016417	-1.748105	-0.575203
C	0.548273	-2.282821	1.728284
C	1.441925	-2.163475	0.676306
C	-4.406331	-1.842051	-1.416904
C	4.571197	0.856974	-0.698685
C	0.827921	1.137288	3.151429
C	-5.403065	-0.860440	-0.992395
C	4.400419	-0.161699	-1.732735
C	-6.220310	-0.057401	-0.631715
C	4.278508	-0.994194	-2.589694
H	-1.492860	4.266338	-0.717042
H	-1.695201	3.163844	-2.053013
H	-2.673745	2.792232	0.817838
H	-3.631901	3.077546	-0.615105
H	-3.300637	-1.793540	0.775510
H	-2.804894	0.831445	-1.402913
H	-0.584680	2.223391	1.409745
H	0.524260	2.744458	-2.684862
H	2.714800	1.793844	-2.230575
H	-0.635254	-1.111504	-1.753190
H	-1.486518	-2.092156	2.336087
H	1.717299	-1.655046	-1.393778
H	0.882769	-2.608005	2.704188
H	-4.529107	-2.054693	-2.480423
H	-4.578123	-2.781525	-0.878238
H	4.732768	1.835730	-1.164285
H	5.466420	0.630810	-0.117332
H	0.592956	2.171557	3.419384
H	-0.104954	0.609259	2.935981
H	1.308831	0.658989	4.002319
H	-6.943507	0.659181	-0.311524
H	4.166410	-1.737938	-3.346850

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	1.732067
O2	C23	1.410697
O2	C10	1.405251
O3	C25	1.412350
O3	C15	1.346933
O4	C11	1.224971
O5	C24	1.408934
O5	C16	1.354785
N6	H35	1.009239
N6	C8	1.444124
N6	C11	1.332593
C7	C9	1.507491
C7	H31	1.093129
C7	H30	1.094536
C7	C8	1.525053
C8	H32	1.088078
C8	H33	1.092750
C9	C14	1.383455
C9	C13	1.398689
C10	H34	1.096926
C10	C12	1.510402
C10	C11	1.533968
C12	C18	1.390716
C12	C19	1.390470
C13	C15	1.384958
C13	H36	1.081843
C14	H37	1.083372
C14	C17	1.394400
C15	C16	1.408241
C16	C17	1.381806
C17	H38	1.081900
C18	H39	1.082031
C18	C20	1.387001
C19	H40	1.082898
C19	C21	1.386022
C20	C22	1.385592
C20	H41	1.081647
C21	C22	1.385466
C21	H42	1.081675
C23	H43	1.091496
C23	C26	1.461933
C23	H44	1.096488
C24	H45	1.095834
C24	H46	1.091121
C24	C27	1.461547
C25	H47	1.093947
C25	H48	1.093384
C25	H49	1.088144
C26	C28	1.201187
C27	C29	1.200953
C28	H50	1.067252
C29	H51	1.067242

Solvation input


CPCM Dielectric	-0.04671929Eh
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	-1705.52648578	Eh
Nuclear Repulsion	3039.95744144	Eh
Electronic Energy	-4745.48392721	Eh
One Electron Energy	-8380.58251756	Eh
Two Electron Energy	3635.09859035	Eh
Potential Energy	-3404.95352237	Eh
Kinetic Energy	1699.42703660	Eh
Virial Ratio	2.00358912
Dispersion correction	-0.035276374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.41460	14.02496	-1.38964
y	14.40379	-13.82856	0.57524
z	-4.12804	2.28799	-1.84005
μ [Debye]			6.04060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52648578	Eh
Final Single Point Energy	-1705.56176215
CPCM Dielectric	-0.04671929	Eh
Nuclear Repulsion	3039.95744144	Eh
Dispersion correction	-0.035276374	Eh

Report data

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