mandipropamid_CONF101_octanol

Title:	mandipropamid_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398857
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_CONF101_octanol
Cl	2.508306	-2.931692	1.218054
O	-3.267456	-0.773727	-1.384408
O	2.063544	0.724987	2.065217
O	-2.922185	1.519265	1.205974
O	3.546886	0.598055	-0.021916
N	-2.457304	1.718065	-0.999149
C	-1.178927	3.708494	-0.140613
C	-2.286855	3.155525	-1.042921
C	0.085649	2.895449	-0.160329
C	-2.841362	-0.491950	-0.073004
C	-2.755739	1.024907	0.099025
C	-1.493984	-1.100447	0.247506
C	0.471050	2.190379	0.981971
C	0.881513	2.809993	-1.289800
C	1.627467	1.428377	1.003692
C	2.429747	1.356346	-0.148745
C	2.046612	2.044507	-1.286544
C	-0.467772	-1.096144	-0.693125
C	-1.259275	-1.661152	1.496262
C	0.764308	-1.657308	-0.400671
C	-0.026556	-2.217060	1.808669
C	0.974486	-2.214128	0.851864
C	-3.571623	-2.127316	-1.637113
C	4.462956	0.542713	-1.090969
C	1.311330	0.779293	3.259050
C	-4.727276	-2.594762	-0.873653
C	4.004540	-0.314523	-2.182273
C	-5.676473	-2.977231	-0.244052
C	3.636411	-1.037507	-3.067883
H	-1.540312	3.793280	0.883530
H	-0.978920	4.728912	-0.477912
H	-3.227494	3.656388	-0.799623
H	-2.064735	3.395309	-2.081445
H	-3.576090	-0.844270	0.661994
H	-2.359684	1.215342	-1.866635
H	-0.154017	2.253532	1.863257
H	0.612495	3.347067	-2.191664
H	2.641562	2.004938	-2.189508
H	-0.617274	-0.663117	-1.674472
H	-2.047928	-1.677125	2.238905
H	1.549854	-1.657625	-1.144710
H	0.142006	-2.652893	2.784364
H	-3.784727	-2.200892	-2.705069
H	-2.717030	-2.783285	-1.435828
H	4.705191	1.541225	-1.471435
H	5.383506	0.131115	-0.673042
H	1.276013	1.790834	3.673917
H	0.288181	0.418840	3.123406
H	1.815425	0.128748	3.970942
H	-6.520641	-3.315811	0.314361
H	3.315809	-1.684032	-3.854494

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	1.732512
O2	C23	1.410170
O2	C10	1.407386
O3	C25	1.412095
O3	C15	1.346015
O4	C11	1.223695
O5	C16	1.356131
O5	C24	1.408943
N6	C8	1.448192
N6	H35	1.007369
N6	C11	1.332485
C7	H30	1.089338
C7	C8	1.532135
C7	H31	1.093173
C7	C9	1.503524
C8	H33	1.088745
C8	H32	1.093096
C9	C14	1.384344
C9	C13	1.396606
C10	C11	1.528980
C10	H34	1.097350
C10	C12	1.512753
C12	C19	1.388838
C12	C18	1.392091
C13	C15	1.385070
C13	H36	1.082295
C14	C17	1.394071
C14	H37	1.083595
C15	C16	1.406042
C16	C17	1.383815
C17	H38	1.082070
C18	H39	1.083007
C18	C20	1.385083
C19	C21	1.387886
C19	H40	1.083396
C20	C22	1.386747
C20	H41	1.081978
C21	C22	1.384763
C21	H42	1.081825
C23	H43	1.091493
C23	C26	1.461818
C23	H44	1.095965
C24	C27	1.461487
C24	H46	1.091553
C24	H45	1.095654
C25	H47	1.093882
C25	H49	1.088169
C25	H48	1.093234
C26	C28	1.201522
C27	C29	1.201054
C28	H50	1.067277
C29	H51	1.067491

Solvation input


CPCM Dielectric	-0.04648142Eh
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	-1705.52625820	Eh
Nuclear Repulsion	3026.72272994	Eh
Electronic Energy	-4732.24898814	Eh
One Electron Energy	-8353.60037044	Eh
Two Electron Energy	3621.35138230	Eh
Potential Energy	-3404.95775099	Eh
Kinetic Energy	1699.43149279	Eh
Virial Ratio	2.00358636
Dispersion correction	-0.034685214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.48917	10.15752	-0.33165
y	14.52582	-14.45944	0.06639
z	-4.51739	2.66891	-1.84849
μ [Debye]			4.77648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5262582	Eh
Final Single Point Energy	-1705.56094341
CPCM Dielectric	-0.04648142	Eh
Nuclear Repulsion	3026.72272994	Eh
Dispersion correction	-0.034685214	Eh

Report data

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