mandipropamid_CONF3_gas

Title:	mandipropamid_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398880
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_CONF3_gas
Cl	2.649924	-2.848271	1.076522
O	-3.218949	-0.554631	-1.231772
O	1.804466	0.981505	1.985958
O	-2.613137	1.149007	1.784038
O	3.433316	0.566689	0.053295
N	-2.725663	1.860103	-0.370157
C	-1.176516	3.722560	-0.855189
C	-2.437571	3.251596	-0.129690
C	0.043705	2.865734	-0.638108
C	-2.809541	-0.522856	0.113351
C	-2.722283	0.925782	0.594695
C	-1.453079	-1.153546	0.326270
C	0.344271	2.336109	0.619821
C	0.904806	2.601788	-1.685530
C	1.470761	1.558893	0.823441
C	2.353656	1.324777	-0.248416
C	2.059540	1.844332	-1.493358
C	-0.439599	-0.991729	-0.611363
C	-1.179818	-1.847087	1.497192
C	0.819641	-1.524704	-0.394346
C	0.081777	-2.367155	1.737498
C	1.076269	-2.200332	0.787229
C	-3.530003	-1.833731	-1.724941
C	4.456766	0.439587	-0.892820
C	0.886492	1.048980	3.050134
C	-4.711564	-2.415645	-1.091247
C	4.140226	-0.465319	-1.998513
C	-5.678485	-2.895872	-0.568264
C	3.919062	-1.207648	-2.914978
H	-0.977790	4.751272	-0.537257
H	-1.377056	3.783152	-1.928960
H	-2.345705	3.385885	0.946149
H	-3.282858	3.869087	-0.445577
H	-3.549443	-1.018991	0.755342
H	-2.828587	1.547739	-1.321314
H	-0.328136	2.517937	1.446951
H	0.692628	2.989990	-2.674291
H	2.700609	1.651921	-2.343055
H	-0.616415	-0.432461	-1.521181
H	-1.957258	-1.975963	2.239660
H	1.600193	-1.400365	-1.131485
H	0.289110	-2.899380	2.655513
H	-3.709577	-1.716671	-2.795396
H	-2.685215	-2.524229	-1.611599
H	4.754347	1.415556	-1.296988
H	5.314955	0.041400	-0.349045
H	0.764529	2.071114	3.423345
H	-0.096166	0.658475	2.773684
H	1.299873	0.436538	3.848209
H	-6.542300	-3.316114	-0.112373
H	3.721209	-1.874362	-3.719551

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	1.726240
O2	C10	1.406407
O2	C23	1.405727
O3	C25	1.407018
O3	C15	1.340217
O4	C11	1.215022
O5	C16	1.353290
O5	C24	1.399549
N6	C8	1.441206
N6	C11	1.343096
N6	H35	1.006412
C7	H30	1.094907
C7	H31	1.094016
C7	C8	1.529188
C7	C9	1.506723
C8	H32	1.088073
C8	H33	1.093430
C9	C14	1.381396
C9	C13	1.397579
C10	C11	1.529006
C10	H34	1.098070
C10	C12	1.510991
C12	C19	1.388067
C12	C18	1.390137
C13	C15	1.383657
C13	H36	1.081359
C14	C17	1.394303
C14	H37	1.083221
C15	C16	1.408258
C16	C17	1.380696
C17	H38	1.081654
C18	H39	1.082503
C18	C20	1.384501
C19	H40	1.082719
C19	C21	1.385583
C20	H41	1.080785
C20	C22	1.385081
C21	C22	1.385588
C21	H42	1.081204
C23	H43	1.091707
C23	C26	1.461601
C23	H44	1.096951
C24	H46	1.091207
C24	C27	1.463424
C24	H45	1.097461
C25	H48	1.092948
C25	H47	1.094952
C25	H49	1.087609
C26	C28	1.199611
C27	C29	1.199947
C28	H50	1.063304
C29	H51	1.063481

Total SCF energy

	Value	Units
Total Energy	-1705.49505391	Eh
Nuclear Repulsion	3046.02277925	Eh
Electronic Energy	-4751.51783316	Eh
One Electron Energy	-8390.67218418	Eh
Two Electron Energy	3639.15435102	Eh
Potential Energy	-3405.02566498	Eh
Kinetic Energy	1699.53061107	Eh
Virial Ratio	2.00350946
Dispersion correction	-0.035471709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.89185	11.40428	-0.48756
y	15.02240	-14.80813	0.21427
z	-4.98660	3.75999	-1.22662
μ [Debye]			3.39901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49505391	Eh
Final Single Point Energy	-1705.53052562
Nuclear Repulsion	3046.02277925	Eh
Dispersion correction	-0.035471709	Eh

Report data

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