mandipropamid_CONF332_gas

Title:	mandipropamid_CONF332_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398878
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_CONF332_gas
Cl	2.250588	-2.644541	3.527001
O	-2.220319	-1.227006	-1.155936
O	2.982281	0.785552	0.627988
O	-3.482080	0.680101	1.552072
O	3.319124	1.235012	-2.026875
N	-2.410868	1.330256	-0.341375
C	-1.250643	3.312933	0.582281
C	-2.492824	2.753866	-0.118592
C	0.015350	2.843991	-0.082620
C	-2.499838	-1.035276	0.204649
C	-2.857750	0.422423	0.544254
C	-1.294625	-1.443191	1.018971
C	0.924441	2.059559	0.620100
C	0.257711	3.111675	-1.423590
C	2.053328	1.532139	0.002460
C	2.250831	1.760416	-1.364885
C	1.358132	2.555872	-2.058125
C	-0.050574	-1.633850	0.431926
C	-1.428419	-1.617738	2.392717
C	1.039914	-2.010627	1.201216
C	-0.344210	-1.987067	3.170554
C	0.886134	-2.187339	2.564631
C	-3.367052	-1.278842	-1.968732
C	3.310317	-0.168254	-2.215128
C	2.986428	0.765613	2.036504
C	-2.954095	-1.342923	-3.363085
C	2.040628	-0.670198	-2.732802
C	-2.641571	-1.386710	-4.519937
C	0.977683	-1.062084	-3.130462
H	-1.261594	2.997657	1.627195
H	-1.312092	4.404972	0.582180
H	-3.383896	2.963672	0.470950
H	-2.628358	3.237339	-1.087630
H	-3.359943	-1.643536	0.519775
H	-1.783130	1.011045	-1.063373
H	0.728829	1.852223	1.664225
H	-0.422045	3.736826	-1.990192
H	1.538043	2.735501	-3.109973
H	0.092375	-1.495990	-0.629928
H	-2.388212	-1.457817	2.866494
H	2.003356	-2.162374	0.734951
H	-0.457839	-2.123943	4.236922
H	-3.977157	-2.159763	-1.728369
H	-4.007529	-0.398212	-1.827616
H	4.110228	-0.378525	-2.927429
H	3.555296	-0.696740	-1.288833
H	3.847223	0.172606	2.335940
H	3.086438	1.773415	2.450549
H	2.089726	0.299615	2.450480
H	-2.371082	-1.425180	-5.548116
H	0.027890	-1.405354	-3.470157

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	1.731163
O2	C10	1.402171
O2	C23	1.406528
O3	C15	1.345968
O3	C25	1.408663
O4	C11	1.213212
O5	C16	1.362178
O5	C24	1.415864
N6	H35	1.008579
N6	C8	1.443265
N6	C11	1.344694
C7	H31	1.093767
C7	H30	1.091496
C7	C8	1.531924
C7	C9	1.504905
C8	H32	1.088847
C8	H33	1.091398
C9	C14	1.388738
C9	C13	1.391257
C10	C11	1.538934
C10	H34	1.099575
C10	C12	1.510647
C12	C18	1.388753
C12	C19	1.391239
C13	C15	1.390697
C13	H36	1.082335
C14	C17	1.386535
C14	H37	1.083476
C15	C16	1.400268
C16	C17	1.382116
C17	H38	1.082136
C18	H39	1.080266
C18	C20	1.386698
C19	H40	1.082239
C19	C21	1.384537
C20	H41	1.081041
C20	C22	1.383393
C21	H42	1.081105
C21	C22	1.386001
C23	C26	1.455630
C23	H43	1.098191
C23	H44	1.098014
C24	H45	1.091533
C24	H46	1.094228
C24	C27	1.460152
C25	H49	1.092064
C25	H48	1.094121
C25	H47	1.087330
C26	C28	1.199123
C27	C29	1.200650
C28	H50	1.063859
C29	H51	1.065520

Total SCF energy

	Value	Units
Total Energy	-1705.49354581	Eh
Nuclear Repulsion	3007.66739702	Eh
Electronic Energy	-4713.16094283	Eh
One Electron Energy	-8312.75685570	Eh
Two Electron Energy	3599.59591287	Eh
Potential Energy	-3405.01130628	Eh
Kinetic Energy	1699.51776048	Eh
Virial Ratio	2.00351617
Dispersion correction	-0.034279359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.48800	8.97505	-0.51295
y	12.90482	-12.79968	0.10514
z	-9.23078	8.54177	-0.68901
μ [Debye]			2.19966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49354581	Eh
Final Single Point Energy	-1705.52782516
Nuclear Repulsion	3007.66739702	Eh
Dispersion correction	-0.034279359	Eh

Report data

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