mandipropamid_CONF22_gas

Title:	mandipropamid_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398889
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_CONF22_gas
Cl	2.274900	-3.290414	1.227663
O	-3.347564	-0.374426	-1.026779
O	1.973283	0.708064	1.305709
O	-2.426644	1.121409	2.030543
O	3.128456	0.366710	-1.146385
N	-2.790534	1.972381	-0.042097
C	-1.305265	3.853873	-0.642093
C	-2.430433	3.336365	0.254954
C	-0.106655	2.946283	-0.741857
C	-2.932262	-0.435722	0.314960
C	-2.699502	0.977370	0.855049
C	-1.653183	-1.217244	0.497779
C	0.397708	2.288579	0.379049
C	0.515490	2.747221	-1.964342
C	1.483997	1.429092	0.282346
C	2.117945	1.254748	-0.958419
C	1.627831	1.922103	-2.064905
C	-0.595937	-1.061211	-0.393002
C	-1.489653	-2.044535	1.599553
C	0.604775	-1.718862	-0.186367
C	-0.288338	-2.697545	1.827243
C	0.754917	-2.520177	0.933568
C	-3.772050	-1.600369	-1.570151
C	4.275710	0.442036	-0.317163
C	1.238202	0.650916	2.507947
C	-4.972216	-2.126600	-0.922580
C	5.446493	0.093882	-1.111895
C	-5.952217	-2.562728	-0.385250
C	6.427833	-0.200626	-1.734348
H	-1.006923	4.837780	-0.266632
H	-1.695079	4.031707	-1.648411
H	-2.146203	3.377143	1.304554
H	-3.301377	3.988644	0.146794
H	-3.718895	-0.877201	0.942505
H	-3.015974	1.726013	-0.991720
H	-0.093916	2.414055	1.334641
H	0.139377	3.242516	-2.851093
H	2.114071	1.764921	-3.019060
H	-0.693620	-0.407478	-1.251128
H	-2.304214	-2.172600	2.300971
H	1.429976	-1.582205	-0.870366
H	-0.163581	-3.331405	2.694260
H	-3.977101	-1.415071	-2.626073
H	-2.977536	-2.355036	-1.521561
H	4.407118	1.448979	0.092712
H	4.189324	-0.247103	0.526321
H	1.246325	1.608495	3.037535
H	0.201446	0.349805	2.341886
H	1.728042	-0.095771	3.128454
H	-6.823787	-2.949722	0.085565
H	7.291212	-0.463010	-2.296470

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	1.729192
O2	C10	1.405879
O2	C23	1.406548
O3	C25	1.410314
O3	C15	1.344081
O4	C11	1.215313
O5	C24	1.417559
O5	C16	1.358335
N6	C8	1.441653
N6	C11	1.342835
N6	H35	1.006630
C7	H30	1.094556
C7	H31	1.093735
C7	C8	1.529219
C7	C9	1.506764
C8	H32	1.088168
C8	H33	1.093485
C9	C14	1.386059
C9	C13	1.394054
C10	C11	1.530589
C10	C12	1.510047
C10	H34	1.098867
C12	C19	1.387465
C12	C18	1.391261
C13	H36	1.081940
C13	C15	1.388558
C14	C17	1.388609
C14	H37	1.083100
C15	C16	1.404202
C16	C17	1.381986
C17	H38	1.082380
C18	H39	1.083185
C18	C20	1.384526
C19	C21	1.386154
C19	H40	1.082542
C20	C22	1.385245
C20	H41	1.080503
C21	H42	1.081231
C21	C22	1.385098
C23	H44	1.096875
C23	C26	1.461734
C23	H43	1.091491
C24	C27	1.457238
C24	H46	1.092630
C24	H45	1.095080
C25	H47	1.094297
C25	H49	1.087434
C25	H48	1.092294
C26	C28	1.199722
C27	C29	1.198837
C28	H50	1.063516
C29	H51	1.063132

Total SCF energy

	Value	Units
Total Energy	-1705.49469476	Eh
Nuclear Repulsion	3001.55799995	Eh
Electronic Energy	-4707.05269471	Eh
One Electron Energy	-8301.16866337	Eh
Two Electron Energy	3594.11596866	Eh
Potential Energy	-3405.00916179	Eh
Kinetic Energy	1699.51446703	Eh
Virial Ratio	2.00351879
Dispersion correction	-0.034638234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.82948	9.80324	-1.02625
y	16.63337	-16.15559	0.47777
z	-1.99631	1.54428	-0.45202
μ [Debye]			3.09826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49469476	Eh
Final Single Point Energy	-1705.529333
Nuclear Repulsion	3001.55799995	Eh
Dispersion correction	-0.034638234	Eh

Report data

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