mandipropamid_CONF196_gas

Title:	mandipropamid_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398894
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_CONF196_gas
Cl	2.678987	-3.083157	1.240507
O	-3.113554	-0.967158	-1.235095
O	2.039438	1.079042	1.758925
O	-2.712305	0.902337	1.768174
O	3.942733	1.540091	-0.094362
N	-2.637301	1.547396	-0.407930
C	-1.284826	3.525226	-0.990208
C	-2.447327	2.960769	-0.185676
C	0.068858	2.900359	-0.755932
C	-2.773605	-0.823847	0.123712
C	-2.720142	0.639737	0.582880
C	-1.415781	-1.426268	0.366197
C	0.386874	2.241750	0.430184
C	1.048876	3.036082	-1.728815
C	1.664835	1.738628	0.650482
C	2.655420	1.922202	-0.324956
C	2.331492	2.554345	-1.509381
C	-0.355356	-1.175161	-0.497194
C	-1.191520	-2.190960	1.502423
C	0.903531	-1.691345	-0.241139
C	0.065447	-2.705329	1.778355
C	1.105393	-2.449208	0.901134
C	-4.494987	-0.904172	-1.498948
C	4.220501	0.158345	-0.178019
C	1.070066	0.808812	2.743901
C	-5.234898	-2.038096	-0.948922
C	4.068615	-0.364321	-1.533834
C	-5.840050	-2.965861	-0.488681
C	3.936815	-0.791272	-2.648031
H	-1.229279	4.596070	-0.770197
H	-1.522429	3.465456	-2.057475
H	-2.303365	3.114861	0.882412
H	-3.355931	3.507980	-0.453884
H	-3.503674	-1.328835	0.768560
H	-2.579175	1.203264	-1.352428
H	-0.366045	2.123125	1.197495
H	0.820248	3.536467	-2.662124
H	3.103646	2.679398	-2.257132
H	-0.494949	-0.571113	-1.383650
H	-2.005490	-2.389008	2.187865
H	1.717462	-1.498779	-0.927094
H	0.232239	-3.299752	2.665808
H	-4.940504	0.026989	-1.123868
H	-4.600692	-0.894167	-2.585605
H	5.257348	0.040278	0.141596
H	3.605938	-0.428032	0.510777
H	0.221245	0.245019	2.348126
H	1.565326	0.209043	3.503698
H	0.694079	1.724714	3.209689
H	-6.375400	-3.792341	-0.086856
H	3.825282	-1.170268	-3.635202

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	1.730105
O2	C23	1.407815
O2	C10	1.407999
O3	C25	1.408149
O3	C15	1.343141
O4	C11	1.214060
O5	C16	1.362482
O5	C24	1.411870
N6	C8	1.443298
N6	C11	1.346258
N6	H35	1.006917
C7	H31	1.095028
C7	H30	1.094622
C7	C8	1.522265
C7	C9	1.509240
C8	H32	1.088706
C8	H33	1.094046
C9	C14	1.387572
C9	C13	1.393474
C10	H34	1.097198
C10	C12	1.505123
C10	C11	1.534852
C12	C19	1.387824
C12	C18	1.390324
C13	C15	1.390988
C13	H36	1.081538
C14	C17	1.387561
C14	H37	1.083384
C15	C16	1.402297
C16	C17	1.381085
C17	H38	1.082124
C18	H39	1.081741
C18	C20	1.384488
C19	C21	1.385886
C19	H40	1.082405
C20	H41	1.081711
C20	C22	1.385602
C21	C22	1.384414
C21	H42	1.081079
C23	C26	1.461431
C23	H44	1.091832
C23	H43	1.098286
C24	H45	1.091396
C24	C27	1.460987
C24	H46	1.093602
C25	H47	1.093159
C25	H49	1.094167
C25	H48	1.087335
C26	C28	1.199491
C27	C29	1.200455
C28	H50	1.063547
C29	H51	1.063289

Total SCF energy

	Value	Units
Total Energy	-1705.49352427	Eh
Nuclear Repulsion	3000.14915585	Eh
Electronic Energy	-4705.64268012	Eh
One Electron Energy	-8298.10742444	Eh
Two Electron Energy	3592.46474433	Eh
Potential Energy	-3405.00519896	Eh
Kinetic Energy	1699.51167469	Eh
Virial Ratio	2.00351975
Dispersion correction	-0.034595625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.96250	13.48823	-1.47427
y	14.59956	-14.56408	0.03548
z	-4.24783	3.34267	-0.90515
μ [Debye]			4.39814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49352427	Eh
Final Single Point Energy	-1705.52811989
Nuclear Repulsion	3000.14915585	Eh
Dispersion correction	-0.034595625	Eh

Report data

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