mandipropamid_CONF212_gas

Title:	mandipropamid_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398890
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_CONF212_gas
Cl	2.049637	-3.420327	1.415993
O	-3.394539	-0.567879	-1.143370
O	2.191967	0.436547	1.306352
O	-2.673396	1.565143	1.554778
O	3.168410	0.388924	-1.228425
N	-2.654783	1.890450	-0.686343
C	-1.173398	3.785851	0.030751
C	-2.454895	3.321264	-0.672215
C	0.019894	2.934637	-0.296429
C	-2.973685	-0.357389	0.186071
C	-2.758100	1.139841	0.420642
C	-1.712067	-1.123030	0.502538
C	0.565521	2.115160	0.686374
C	0.567773	2.909499	-1.571042
C	1.637060	1.275269	0.412793
C	2.178424	1.254466	-0.879286
C	1.641594	2.077282	-1.854103
C	-0.601058	-1.022917	-0.330530
C	-1.649505	-1.959168	1.607854
C	0.550172	-1.743870	-0.066898
C	-0.497969	-2.678145	1.893917
C	0.594827	-2.561138	1.051989
C	-3.750141	-1.893091	-1.449472
C	4.405272	0.497399	-0.543123
C	1.593230	0.314273	2.574730
C	-4.884653	-2.375825	-0.664143
C	5.488161	0.191537	-1.468250
C	-5.808825	-2.770460	-0.008564
C	6.406059	-0.062558	-2.196710
H	-1.335345	3.792898	1.107110
H	-0.995563	4.823477	-0.265385
H	-3.312223	3.820438	-0.212714
H	-2.431733	3.633452	-1.716428
H	-3.760698	-0.659045	0.889487
H	-2.778726	1.432816	-1.572061
H	0.110083	2.119454	1.667514
H	0.168567	3.547414	-2.350811
H	2.072199	2.046629	-2.846777
H	-0.619042	-0.368533	-1.193335
H	-2.509753	-2.053261	2.258711
H	1.416215	-1.648269	-0.706746
H	-0.453153	-3.321979	2.761441
H	-4.008353	-1.904117	-2.509950
H	-2.904578	-2.578363	-1.313689
H	4.549030	1.508078	-0.145338
H	4.443071	-0.193649	0.302897
H	0.536104	0.043802	2.504942
H	2.124334	-0.483923	3.088000
H	1.684932	1.234715	3.159669
H	-6.628669	-3.122813	0.568992
H	7.211585	-0.289186	-2.852398

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	1.728345
O2	C10	1.410262
O2	C23	1.405823
O3	C15	1.345297
O3	C25	1.407913
O4	C11	1.214216
O5	C16	1.360564
O5	C24	1.418180
N6	C8	1.444778
N6	H35	1.004633
N6	C11	1.341456
C7	H30	1.088497
C7	H31	1.093613
C7	C8	1.533700
C7	C9	1.501851
C8	H32	1.093310
C8	H33	1.090128
C9	C13	1.391098
C9	C14	1.387603
C10	C11	1.530751
C10	C12	1.509317
C10	H34	1.097807
C12	C19	1.387359
C12	C18	1.392252
C13	C15	1.388690
C13	H36	1.081701
C14	H37	1.083670
C14	C17	1.387732
C15	C16	1.401062
C16	C17	1.384009
C17	H38	1.082480
C18	H39	1.083039
C18	C20	1.383693
C19	H40	1.082818
C19	C21	1.387370
C20	H41	1.081007
C20	C22	1.386301
C21	H42	1.081262
C21	C22	1.384463
C23	H44	1.096819
C23	C26	1.461811
C23	H43	1.091517
C24	H45	1.095615
C24	H46	1.093035
C24	C27	1.456729
C25	H48	1.087490
C25	H47	1.093408
C25	H49	1.094430
C26	C28	1.199839
C27	C29	1.199064
C28	H50	1.062952
C29	H51	1.063089

Total SCF energy

	Value	Units
Total Energy	-1705.49290281	Eh
Nuclear Repulsion	2990.80581935	Eh
Electronic Energy	-4696.29872216	Eh
One Electron Energy	-8279.66133657	Eh
Two Electron Energy	3583.36261441	Eh
Potential Energy	-3405.02594263	Eh
Kinetic Energy	1699.53303982	Eh
Virial Ratio	2.00350677
Dispersion correction	-0.034430631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.04582	8.31122	-0.73461
y	16.00440	-15.82456	0.17984
z	-2.13131	1.74561	-0.38570
μ [Debye]			2.15792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49290281	Eh
Final Single Point Energy	-1705.52733344
Nuclear Repulsion	2990.80581935	Eh
Dispersion correction	-0.034430631	Eh

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