mandipropamid_CONF19_water

Title:	mandipropamid_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398759
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_CONF19_water
Cl	2.800008	-2.717551	0.931376
O	-3.442493	-0.793026	-0.584393
O	1.956626	1.169837	1.950675
O	-2.558832	1.240983	2.137741
O	3.402668	0.568017	-0.076218
N	-2.833108	1.727994	-0.061716
C	-1.361364	3.531919	-0.880368
C	-2.535951	3.142996	0.010834
C	-0.104762	2.724426	-0.682644
C	-2.827544	-0.596334	0.662038
C	-2.742831	0.895234	0.973093
C	-1.417006	-1.146418	0.716004
C	0.330807	2.345230	0.591459
C	0.662308	2.356303	-1.774067
C	1.490235	1.608630	0.761596
C	2.273318	1.267019	-0.356433
C	1.851400	1.645463	-1.616038
C	-0.623442	-1.189202	-0.425330
C	-0.883424	-1.572648	1.926495
C	0.674506	-1.672751	-0.366492
C	0.419188	-2.041508	2.004153
C	1.185903	-2.093657	0.850790
C	-3.825456	-2.136321	-0.809953
C	4.331335	0.331339	-1.112380
C	1.197761	1.453144	3.110528
C	-4.422049	-2.231149	-2.133036
C	3.903350	-0.699650	-2.054564
C	-4.918145	-2.325196	-3.222562
C	3.574592	-1.547635	-2.839311
H	-1.160751	4.592335	-0.700527
H	-1.663447	3.458794	-1.927730
H	-2.341778	3.401697	1.048700
H	-3.411965	3.717852	-0.293863
H	-3.423228	-1.052645	1.463537
H	-2.954485	1.331097	-0.982076
H	-0.247772	2.633607	1.458731
H	0.344724	2.626460	-2.773579
H	2.422281	1.390106	-2.498622
H	-1.009526	-0.854070	-1.379509
H	-1.488782	-1.549876	2.823934
H	1.278921	-1.714216	-1.262120
H	0.822592	-2.371044	2.951917
H	-2.967802	-2.816255	-0.753375
H	-4.546308	-2.464725	-0.051773
H	4.564649	1.253600	-1.655309
H	5.249475	0.008873	-0.619988
H	1.717001	0.980768	3.941002
H	1.132953	2.527296	3.302932
H	0.186511	1.043494	3.050414
H	-5.354638	-2.399839	-4.193612
H	3.280286	-2.306561	-3.529300

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	1.732360
O2	C10	1.403724
O2	C23	1.414913
O3	C25	1.414708
O3	C15	1.350544
O4	C11	1.228740
O5	C24	1.411407
O5	C16	1.357408
N6	C8	1.447687
N6	H35	1.009615
N6	C11	1.331341
C7	C9	1.506714
C7	C8	1.524846
C7	H31	1.092506
C7	H30	1.094107
C8	H32	1.087104
C8	H33	1.091192
C9	C13	1.398874
C9	C14	1.383877
C10	C11	1.526010
C10	H34	1.097934
C10	C12	1.514966
C12	C18	1.390762
C12	C19	1.389845
C13	C15	1.384124
C13	H36	1.081700
C14	H37	1.082991
C14	C17	1.394348
C15	C16	1.407091
C16	C17	1.381246
C17	H38	1.081696
C18	H39	1.082512
C18	C20	1.386344
C19	H40	1.082762
C19	C21	1.386600
C20	C22	1.385808
C20	H41	1.081289
C21	C22	1.385936
C21	H42	1.081474
C23	H43	1.095939
C23	C26	1.454464
C23	H44	1.096501
C24	C27	1.460760
C24	H46	1.090603
C24	H45	1.095341
C25	H47	1.087399
C25	H48	1.093171
C25	H49	1.092727
C26	C28	1.200843
C27	C29	1.201244
C28	H50	1.067256
C29	H51	1.067085

Solvation input


CPCM Dielectric	-0.05503356Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.51890967	Eh
Nuclear Repulsion	3041.21461542	Eh
Electronic Energy	-4746.73352509	Eh
One Electron Energy	-8382.85756320	Eh
Two Electron Energy	3636.12403811	Eh
Potential Energy	-3404.94567665	Eh
Kinetic Energy	1699.42676698	Eh
Virial Ratio	2.00358482
Dispersion correction	-0.035151657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.50021	11.42661	-1.07360
y	14.46742	-14.18608	0.28134
z	-3.82393	2.03965	-1.78428
μ [Debye]			5.34105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51890967	Eh
Final Single Point Energy	-1705.55406132
CPCM Dielectric	-0.05503356	Eh
Nuclear Repulsion	3041.21461542	Eh
Dispersion correction	-0.035151657	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License