mandipropamid_CONF98_gas

Title:	mandipropamid_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398859
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_CONF98_gas
Cl	2.083847	-3.160247	2.293169
O	-2.840378	-0.709241	-1.454693
O	2.153212	0.777647	1.856456
O	-2.779247	1.557530	1.234326
O	3.550953	0.716544	-0.299840
N	-2.387393	1.810462	-0.981813
C	-1.167616	3.824487	-0.112617
C	-2.282166	3.251248	-0.996166
C	0.114105	3.046327	-0.200288
C	-2.712056	-0.424483	-0.078696
C	-2.633462	1.091156	0.122801
C	-1.504298	-1.096077	0.526156
C	0.536837	2.295144	0.895430
C	0.870148	3.013948	-1.357761
C	1.692002	1.533058	0.848056
C	2.444531	1.500761	-0.338848
C	2.025039	2.239463	-1.430338
C	-0.254115	-0.978782	-0.075967
C	-1.629449	-1.868344	1.671531
C	0.849225	-1.627585	0.451028
C	-0.530354	-2.511451	2.221202
C	0.701927	-2.385601	1.602595
C	-2.998263	-2.069147	-1.773590
C	4.234338	0.452111	-1.493232
C	1.353050	0.646023	3.005514
C	-4.189201	-2.667843	-1.173682
C	3.470058	-0.386819	-2.415165
C	-5.157824	-3.167153	-0.671483
C	2.848505	-1.096844	-3.156292
H	-1.507733	3.854797	0.921050
H	-1.008409	4.862428	-0.418253
H	-3.234354	3.703368	-0.706029
H	-2.104182	3.530682	-2.034820
H	-3.609035	-0.751506	0.463356
H	-2.306233	1.314552	-1.851538
H	-0.076095	2.300615	1.786583
H	0.570971	3.591038	-2.224689
H	2.578809	2.222227	-2.359257
H	-0.125940	-0.370782	-0.963354
H	-2.597751	-1.972873	2.144595
H	1.818584	-1.526088	-0.015938
H	-0.633472	-3.106540	3.118001
H	-3.071688	-2.120972	-2.861496
H	-2.120500	-2.656498	-1.478224
H	4.550387	1.371945	-2.000599
H	5.144621	-0.073714	-1.200744
H	1.845828	-0.088051	3.638878
H	1.267568	1.588237	3.556443
H	0.347428	0.286128	2.768659
H	-6.018472	-3.614117	-0.234709
H	2.300621	-1.726068	-3.815626

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	1.728199
O2	C10	1.411000
O2	C23	1.405691
O3	C15	1.341727
O3	C25	1.406385
O4	C11	1.214185
O5	C16	1.356719
O5	C24	1.400401
N6	H35	1.004458
N6	C8	1.444695
N6	C11	1.340941
C7	H31	1.093655
C7	H30	1.088607
C7	C8	1.533455
C7	C9	1.502008
C8	H33	1.090213
C8	H32	1.093277
C9	C13	1.394122
C9	C14	1.382893
C10	H34	1.097878
C10	C11	1.530993
C10	C12	1.508497
C12	C18	1.392576
C12	C19	1.387063
C13	H36	1.081605
C13	C15	1.384711
C14	H37	1.083561
C14	C17	1.392432
C15	C16	1.405733
C16	C17	1.383114
C17	H38	1.081595
C18	H39	1.083304
C18	C20	1.384207
C19	H40	1.082739
C19	C21	1.386988
C20	C22	1.386503
C20	H41	1.080748
C21	H42	1.081209
C21	C22	1.384568
C23	H43	1.091612
C23	H44	1.096672
C23	C26	1.461732
C24	C27	1.462152
C24	H46	1.091172
C24	H45	1.096997
C25	H47	1.087587
C25	H49	1.094029
C25	H48	1.094805
C26	C28	1.199894
C27	C29	1.199889
C28	H50	1.063609
C29	H51	1.063401

Total SCF energy

	Value	Units
Total Energy	-1705.49394808	Eh
Nuclear Repulsion	3027.87812331	Eh
Electronic Energy	-4733.37207139	Eh
One Electron Energy	-8354.07607455	Eh
Two Electron Energy	3620.70400316	Eh
Potential Energy	-3405.02844460	Eh
Kinetic Energy	1699.53449652	Eh
Virial Ratio	2.00350652
Dispersion correction	-0.034989969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.67719	9.33848	-0.33870
y	14.58278	-14.71280	-0.13002
z	-8.38126	7.04915	-1.33211
μ [Debye]			3.50929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49394808	Eh
Final Single Point Energy	-1705.52893804
Nuclear Repulsion	3027.87812331	Eh
Dispersion correction	-0.034989969	Eh

Report data

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