mandipropamid_CONF329_octanol

Title:	mandipropamid_CONF329_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398813
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_CONF329_octanol
Cl	-4.219470	-4.981658	2.979333
O	0.800614	-1.242215	0.633399
O	-0.191281	2.118755	-3.005295
O	-1.661125	0.924055	1.943526
O	2.314577	2.374964	-3.497962
N	0.600101	0.970106	1.984840
C	0.379999	3.438998	1.707246
C	0.741491	2.260409	2.624088
C	0.924289	3.248752	0.320151
C	-0.525870	-0.794112	0.746010
C	-0.575477	0.454990	1.628497
C	-1.446115	-1.854949	1.297837
C	0.074952	2.820463	-0.702778
C	2.273285	3.392036	0.045643
C	0.560152	2.538772	-1.969727
C	1.934577	2.677972	-2.230812
C	2.777804	3.106722	-1.221335
C	-1.013660	-2.711284	2.305039
C	-2.745087	-1.973472	0.822356
C	-1.861915	-3.675075	2.826382
C	-3.608327	-2.929249	1.336881
C	-3.155066	-3.774841	2.335884
C	1.047257	-2.113075	-0.448435
C	3.689669	2.234517	-3.781047
C	-1.550025	1.815096	-2.768594
C	1.038180	-1.430253	-1.741262
C	4.270439	1.060155	-3.135692
C	1.055038	-0.875090	-2.806930
C	4.724209	0.081812	-2.606388
H	0.776943	4.349027	2.163097
H	-0.703405	3.557262	1.666292
H	1.783030	2.338984	2.931840
H	0.138273	2.297655	3.532373
H	-0.910078	-0.463765	-0.231606
H	1.429432	0.550706	1.595319
H	-0.979510	2.703658	-0.485601
H	2.956733	3.719291	0.819998
H	3.839544	3.224136	-1.393151
H	-0.006230	-2.637281	2.694854
H	-3.093966	-1.320287	0.031829
H	-1.514894	-4.337983	3.607599
H	-4.617285	-3.013938	0.956212
H	2.032119	-2.551056	-0.276036
H	0.330922	-2.942383	-0.470582
H	3.757452	2.124770	-4.864363
H	4.257612	3.133686	-3.520526
H	-1.671547	1.039402	-2.006549
H	-2.124014	2.696913	-2.470351
H	-1.951295	1.443543	-3.709253
H	1.067140	-0.404992	-3.764057
H	5.135614	-0.788199	-2.145317

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	1.733029
O2	C23	1.410530
O2	C10	1.404648
O3	C25	1.412240
O3	C15	1.346650
O4	C11	1.223886
O5	C24	1.410936
O5	C16	1.357160
N6	H35	1.007677
N6	C8	1.446897
N6	C11	1.332032
C7	C9	1.502158
C7	H30	1.092482
C7	C8	1.536342
C7	H31	1.090609
C8	H32	1.088893
C8	H33	1.090982
C9	C14	1.384079
C9	C13	1.396850
C10	C11	1.530196
C10	H34	1.101126
C10	C12	1.508887
C12	C18	1.390965
C12	C19	1.388329
C13	H36	1.082912
C13	C15	1.385615
C14	H37	1.083431
C14	C17	1.393261
C15	C16	1.405911
C16	C17	1.383439
C17	H38	1.081942
C18	C20	1.385723
C18	H39	1.082750
C19	C21	1.386877
C19	H40	1.083190
C20	H41	1.081744
C20	C22	1.386644
C21	H42	1.081701
C21	C22	1.385091
C23	C26	1.462098
C23	H43	1.091559
C23	H44	1.096074
C24	H46	1.094959
C24	C27	1.460446
C24	H45	1.090969
C25	H49	1.088076
C25	H48	1.093624
C25	H47	1.094158
C26	C28	1.201723
C27	C29	1.201343
C28	H50	1.066410
C29	H51	1.067127

Solvation input


CPCM Dielectric	-0.04659912Eh
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	-1705.52855524	Eh
Nuclear Repulsion	2884.40189651	Eh
Electronic Energy	-4589.93045175	Eh
One Electron Energy	-8067.99140191	Eh
Two Electron Energy	3478.06095017	Eh
Potential Energy	-3404.97114368	Eh
Kinetic Energy	1699.44258844	Eh
Virial Ratio	2.00358115
Dispersion correction	-0.031036271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.13342	-13.04206	2.09137
y	20.43651	-20.33372	0.10279
z	-9.06181	8.44672	-0.61509
μ [Debye]			5.54713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52855524	Eh
Final Single Point Energy	-1705.55959151
CPCM Dielectric	-0.04659912	Eh
Nuclear Repulsion	2884.40189651	Eh
Dispersion correction	-0.031036271	Eh

Report data

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