mandipropamid_CONF50_gas

Title:	mandipropamid_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398870
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_CONF50_gas
Cl	2.547130	-3.009028	0.901743
O	-3.605085	-0.694919	-0.340331
O	1.974497	1.111843	1.826629
O	-2.375454	1.497799	2.101446
O	3.313562	0.178377	-0.142133
N	-2.803176	1.787325	-0.113010
C	-1.238841	3.378431	-1.174073
C	-2.412299	3.171394	-0.215404
C	-0.041518	2.498694	-0.921281
C	-2.891607	-0.443896	0.840893
C	-2.681558	1.061608	1.009629
C	-1.527481	-1.096379	0.852045
C	0.402837	2.236671	0.377447
C	0.664210	1.957636	-1.978426
C	1.514737	1.447804	0.612115
C	2.241550	0.929569	-0.477173
C	1.807941	1.189918	-1.762034
C	-0.787530	-1.206923	-0.319132
C	-0.975964	-1.550297	2.042446
C	0.466257	-1.793077	-0.308190
C	0.285847	-2.121680	2.069670
C	0.995476	-2.249226	0.887356
C	-4.027679	-2.030222	-0.477705
C	4.034650	-0.468099	-1.152742
C	1.231389	1.509692	2.951628
C	-4.764275	-2.171397	-1.723392
C	4.865605	0.432917	-1.949406
C	-5.376057	-2.319187	-2.743342
C	5.562381	1.154924	-2.606498
H	-0.950202	4.433186	-1.118728
H	-1.579841	3.223446	-2.201916
H	-2.169339	3.520071	0.786263
H	-3.260345	3.772795	-0.553245
H	-3.461613	-0.780428	1.718885
H	-3.083519	1.306728	-0.952199
H	-0.146761	2.638302	1.217417
H	0.344616	2.143848	-2.996605
H	2.352040	0.818090	-2.619764
H	-1.182268	-0.837447	-1.256394
H	-1.534701	-1.454603	2.965022
H	1.026263	-1.890259	-1.227432
H	0.709830	-2.472815	3.000023
H	-3.177036	-2.723229	-0.479145
H	-4.673223	-2.320243	0.362875
H	4.671724	-1.192077	-0.643040
H	3.374626	-1.041212	-1.816850
H	1.216218	2.598002	3.071449
H	0.199911	1.149263	2.914248
H	1.729228	1.075474	3.815882
H	-5.918370	-2.444234	-3.649371
H	6.177346	1.804409	-3.181394

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	1.727755
O2	C10	1.402624
O2	C23	1.407299
O3	C15	1.341377
O3	C25	1.405744
O4	C11	1.214918
O5	C16	1.351204
O5	C24	1.399725
N6	C11	1.342302
N6	C8	1.441845
N6	H35	1.006878
C7	C9	1.507124
C7	H31	1.093966
C7	H30	1.094935
C7	C8	1.529351
C8	H33	1.093161
C8	H32	1.088091
C9	C13	1.397427
C9	C14	1.381431
C10	C11	1.529423
C10	H34	1.099559
C10	C12	1.512183
C12	C18	1.389749
C12	C19	1.388260
C13	C15	1.383366
C13	H36	1.081164
C14	C17	1.394395
C14	H37	1.083284
C15	C16	1.408323
C16	C17	1.380821
C17	H38	1.081666
C18	H39	1.082031
C18	C20	1.384080
C19	H40	1.082816
C19	C21	1.385419
C20	C22	1.384729
C20	H41	1.080767
C21	C22	1.384813
C21	H42	1.081025
C23	H43	1.097203
C23	C26	1.454043
C23	H44	1.098824
C24	C27	1.461845
C24	H45	1.090781
C24	H46	1.097784
C25	H49	1.087807
C25	H47	1.094991
C25	H48	1.093276
C26	C28	1.198506
C27	C29	1.199400
C28	H50	1.063310
C29	H51	1.063258

Total SCF energy

	Value	Units
Total Energy	-1705.49303567	Eh
Nuclear Repulsion	3026.31917557	Eh
Electronic Energy	-4731.81221124	Eh
One Electron Energy	-8350.75049342	Eh
Two Electron Energy	3618.93828219	Eh
Potential Energy	-3405.02190661	Eh
Kinetic Energy	1699.52887094	Eh
Virial Ratio	2.00350930
Dispersion correction	-0.034896207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.14151	11.27770	-0.86381
y	14.44653	-14.58624	-0.13970
z	-4.23206	3.31659	-0.91547
μ [Debye]			3.21892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49303567	Eh
Final Single Point Energy	-1705.52793187
Nuclear Repulsion	3026.31917557	Eh
Dispersion correction	-0.034896207	Eh

Report data

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