mandipropamid_CONF356_gas

Title:	mandipropamid_CONF356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398876
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_CONF356_gas
Cl	2.482921	-2.864002	2.009748
O	-3.259762	-0.901163	-0.793044
O	2.565358	0.882012	1.410514
O	-2.769994	1.481280	1.724078
O	3.746143	1.265905	-0.995622
N	-2.616919	1.612959	-0.535866
C	-1.277750	3.644235	0.061835
C	-2.497224	3.048623	-0.643193
C	0.019040	2.952646	-0.254569
C	-2.863434	-0.561932	0.510413
C	-2.758261	0.961652	0.626910
C	-1.531583	-1.166815	0.886191
C	0.650091	2.193831	0.727380
C	0.622662	3.075170	-1.497716
C	1.883188	1.596142	0.496715
C	2.490624	1.743443	-0.757632
C	1.843652	2.463090	-1.745259
C	-0.495287	-1.204065	-0.040382
C	-1.313207	-1.668186	2.161485
C	0.732247	-1.747380	0.293444
C	-0.082429	-2.200350	2.515873
C	0.932547	-2.234609	1.574343
C	-3.567953	-2.263360	-0.963402
C	3.904521	-0.132706	-1.085775
C	2.060338	0.815399	2.721288
C	-3.989927	-2.485132	-2.337532
C	3.167263	-0.716483	-2.204082
C	-4.341691	-2.694029	-3.464174
C	2.554140	-1.200749	-3.115564
H	-1.447778	3.634059	1.137165
H	-1.218323	4.696031	-0.232003
H	-3.398708	3.532167	-0.256995
H	-2.451012	3.272650	-1.709209
H	-3.622761	-0.873954	1.242048
H	-2.668957	1.073541	-1.382238
H	0.160037	2.090856	1.686809
H	0.156390	3.667706	-2.276019
H	2.330116	2.569918	-2.706065
H	-0.632740	-0.808280	-1.038375
H	-2.108995	-1.638904	2.895279
H	1.521469	-1.785419	-0.443747
H	0.083913	-2.583640	3.513144
H	-2.704038	-2.902358	-0.741695
H	-4.372578	-2.567719	-0.279693
H	4.973061	-0.302320	-1.230550
H	3.624274	-0.639847	-0.157326
H	2.754937	0.199108	3.287118
H	2.004396	1.805274	3.184549
H	1.071424	0.351254	2.761924
H	-4.655535	-2.872371	-4.464357
H	2.019516	-1.626366	-3.930253

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	1.728980
O2	C23	1.406977
O2	C10	1.403978
O3	C15	1.345498
O3	C25	1.406276
O4	C11	1.214055
O5	C16	1.364188
O5	C24	1.410434
N6	C8	1.444637
N6	H35	1.005000
N6	C11	1.340234
C7	C9	1.503353
C7	H31	1.093685
C7	H30	1.088737
C7	C8	1.529358
C8	H33	1.090282
C8	H32	1.093452
C9	C14	1.387367
C9	C13	1.392210
C10	H34	1.099648
C10	C11	1.531647
C10	C12	1.510271
C12	C19	1.387601
C12	C18	1.390624
C13	C15	1.389592
C13	H36	1.082248
C14	H37	1.083635
C14	C17	1.388069
C15	C16	1.401450
C16	C17	1.382704
C17	H38	1.082223
C18	H39	1.082372
C18	C20	1.383283
C19	C21	1.386940
C19	H40	1.082862
C20	C22	1.384996
C20	H41	1.080634
C21	C22	1.384857
C21	H42	1.081263
C23	H44	1.098869
C23	H43	1.097188
C23	C26	1.454468
C24	H46	1.094417
C24	C27	1.461149
C24	H45	1.091561
C25	H49	1.093176
C25	H48	1.094346
C25	H47	1.087403
C26	C28	1.198623
C27	C29	1.200514
C28	H50	1.063330
C29	H51	1.063339

Total SCF energy

	Value	Units
Total Energy	-1705.49387371	Eh
Nuclear Repulsion	3009.73570208	Eh
Electronic Energy	-4715.22957579	Eh
One Electron Energy	-8317.27649574	Eh
Two Electron Energy	3602.04691995	Eh
Potential Energy	-3405.02578966	Eh
Kinetic Energy	1699.53191595	Eh
Virial Ratio	2.00350800
Dispersion correction	-0.034530114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.43578	10.53857	-0.89721
y	11.68599	-12.24055	-0.55456
z	-4.58107	4.02243	-0.55864
μ [Debye]			3.03381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49387371	Eh
Final Single Point Energy	-1705.52840383
Nuclear Repulsion	3009.73570208	Eh
Dispersion correction	-0.034530114	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License