mandipropamid_CONF68_gas

Title:	mandipropamid_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398865
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_CONF68_gas
Cl	2.450077	-3.227095	1.094185
O	-3.255712	-0.570592	-1.199200
O	2.036040	1.040574	1.763694
O	-2.558498	1.051823	1.844998
O	3.913381	1.449139	-0.128071
N	-2.689990	1.805288	-0.293322
C	-1.227375	3.716179	-0.844620
C	-2.406226	3.194751	-0.031450
C	0.092479	3.005986	-0.663859
C	-2.863408	-0.579038	0.151687
C	-2.707595	0.855727	0.655264
C	-1.543771	-1.279951	0.367541
C	0.410165	2.311878	0.502373
C	1.049197	3.100736	-1.664797
C	1.665272	1.738361	0.677096
C	2.637379	1.887900	-0.322468
C	2.311397	2.550608	-1.489624
C	-1.368911	-2.148018	1.435066
C	-0.467542	-1.020131	-0.474869
C	-0.142197	-2.750992	1.668145
C	0.758106	-1.627826	-0.266189
C	0.913648	-2.484060	0.812626
C	-3.553977	-1.834213	-1.739335
C	4.136043	0.059182	-0.223521
C	1.073138	0.777037	2.757781
C	-4.707106	-2.468077	-1.103368
C	3.958262	-0.448522	-1.582234
C	-5.648683	-2.993458	-0.577248
C	3.815957	-0.865677	-2.698732
H	-1.101637	4.773606	-0.589998
H	-1.490753	3.707395	-1.907121
H	-2.229870	3.303663	1.037010
H	-3.285779	3.803424	-0.259899
H	-3.633965	-1.049030	0.776974
H	-2.849874	1.519117	-1.244998
H	-0.324417	2.220973	1.290690
H	0.820281	3.625236	-2.584706
H	3.067079	2.647810	-2.258145
H	-2.196969	-2.354635	2.101152
H	-0.572028	-0.330780	-1.303042
H	-0.010863	-3.422332	2.505357
H	1.582781	-1.430433	-0.937635
H	-3.762016	-1.673998	-2.798814
H	-2.692797	-2.510636	-1.676519
H	5.169843	-0.101655	0.087550
H	3.504727	-0.509158	0.465457
H	0.197165	0.258324	2.359955
H	1.558744	0.137742	3.491193
H	0.738689	1.691403	3.256625
H	-6.490479	-3.452627	-0.117251
H	3.695597	-1.235790	-3.688350

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	1.729737
O2	C23	1.406217
O2	C10	1.406723
O3	C25	1.408844
O3	C15	1.343529
O4	C11	1.214969
O5	C16	1.363262
O5	C24	1.410911
N6	H35	1.006551
N6	C8	1.442119
N6	C11	1.342308
C7	H30	1.094895
C7	H31	1.094693
C7	C8	1.524081
C7	C9	1.509657
C8	H33	1.093748
C8	H32	1.088380
C9	C14	1.387863
C9	C13	1.393846
C10	H34	1.098014
C10	C12	1.509740
C10	C11	1.528535
C12	C18	1.386984
C12	C19	1.391197
C13	C15	1.390951
C13	H36	1.081350
C14	C17	1.387975
C14	H37	1.083391
C15	C16	1.402313
C16	C17	1.381195
C17	H38	1.082187
C18	C20	1.386626
C18	H39	1.082609
C19	H40	1.082586
C19	C21	1.383855
C20	C22	1.384909
C20	H41	1.081143
C21	H42	1.081616
C21	C22	1.386063
C23	H44	1.096871
C23	C26	1.461487
C23	H43	1.091533
C24	H45	1.091502
C24	C27	1.461325
C24	H46	1.093737
C25	H47	1.093004
C25	H49	1.093968
C25	H48	1.087384
C26	C28	1.199748
C27	C29	1.200349
C28	H50	1.063510
C29	H51	1.063397

Total SCF energy

	Value	Units
Total Energy	-1705.49673581	Eh
Nuclear Repulsion	3010.01482985	Eh
Electronic Energy	-4715.51156566	Eh
One Electron Energy	-8317.95167373	Eh
Two Electron Energy	3602.44010807	Eh
Potential Energy	-3405.01107228	Eh
Kinetic Energy	1699.51433647	Eh
Virial Ratio	2.00352006
Dispersion correction	-0.034876341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.74161	11.47474	-1.26688
y	13.38420	-13.70399	-0.31980
z	-3.93131	2.97284	-0.95846
μ [Debye]			4.11889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49673581	Eh
Final Single Point Energy	-1705.53161215
Nuclear Repulsion	3010.01482985	Eh
Dispersion correction	-0.034876341	Eh

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