mandipropamid_CONF238_gas

Title:	mandipropamid_CONF238_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398886
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_CONF238_gas
Cl	1.916698	-3.194824	2.524820
O	-2.920217	-0.751062	-1.371901
O	2.497178	0.507798	1.395012
O	-2.715424	1.508045	1.327684
O	3.424816	0.184321	-0.978514
N	-2.472521	1.767883	-0.908448
C	-0.984275	3.629240	-0.144835
C	-2.244077	3.193600	-0.901776
C	0.205598	2.750996	-0.412973
C	-2.805200	-0.463171	0.001980
C	-2.663221	1.047772	0.205832
C	-1.625759	-1.165231	0.629837
C	0.788964	2.041852	0.636462
C	0.732928	2.602767	-1.682650
C	1.881777	1.215107	0.434339
C	2.392957	1.057307	-0.866183
C	1.815232	1.756663	-1.911032
C	-0.402485	-1.213932	-0.031303
C	-1.738375	-1.752389	1.881333
C	0.686091	-1.850819	0.539194
C	-0.654299	-2.383890	2.471396
C	0.551174	-2.429558	1.791159
C	-3.303406	-2.070406	-1.668120
C	3.940360	-0.094257	-2.251354
C	1.986926	0.576404	2.703247
C	-4.664969	-2.375097	-1.231512
C	4.719134	1.000472	-2.826706
C	-5.781288	-2.619869	-0.866241
C	5.366925	1.885608	-3.311562
H	-1.195832	3.639514	0.923310
H	-0.768326	4.663619	-0.427925
H	-3.109921	3.711121	-0.481853
H	-2.174172	3.497369	-1.946421
H	-3.722497	-0.751324	0.533612
H	-2.430213	1.274893	-1.782525
H	0.355713	2.138755	1.623018
H	0.316248	3.152979	-2.518054
H	2.208844	1.679964	-2.915408
H	-0.285546	-0.742119	-0.998947
H	-2.682997	-1.715043	2.408939
H	1.639602	-1.872113	0.031106
H	-0.747277	-2.837583	3.448432
H	-3.234395	-2.176434	-2.752357
H	-2.611077	-2.798398	-1.227465
H	4.586554	-0.964160	-2.123011
H	3.146995	-0.385845	-2.952062
H	2.590210	-0.100687	3.303035
H	2.065660	1.585442	3.120508
H	0.942898	0.253310	2.756918
H	-6.771659	-2.838644	-0.546221
H	5.939138	2.676748	-3.732671

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	1.728741
O2	C10	1.408424
O2	C23	1.405435
O3	C25	1.405896
O3	C15	1.342348
O4	C11	1.213725
O5	C24	1.401254
O5	C16	1.356265
N6	H35	1.004410
N6	C8	1.443918
N6	C11	1.340353
C7	H31	1.093944
C7	H30	1.088942
C7	C8	1.532920
C7	C9	1.503000
C8	H33	1.090158
C8	H32	1.092634
C9	C13	1.394459
C9	C14	1.382797
C10	H34	1.098680
C10	C11	1.531229
C10	C12	1.509362
C12	C18	1.391358
C12	C19	1.386968
C13	C15	1.385136
C13	H36	1.081845
C14	H37	1.083631
C14	C17	1.392635
C15	C16	1.406259
C16	C17	1.383681
C17	H38	1.081473
C18	H39	1.082874
C18	C20	1.384229
C19	H40	1.082623
C19	C21	1.386430
C20	H41	1.080643
C20	C22	1.385842
C21	H42	1.081241
C21	C22	1.384909
C23	H43	1.091593
C23	H44	1.097027
C23	C26	1.461957
C24	C27	1.461489
C24	H45	1.091224
C24	H46	1.097927
C25	H47	1.087267
C25	H49	1.094196
C25	H48	1.094744
C26	C28	1.199793
C27	C29	1.199243
C28	H50	1.063537
C29	H51	1.063326

Total SCF energy

	Value	Units
Total Energy	-1705.49400227	Eh
Nuclear Repulsion	2978.36789620	Eh
Electronic Energy	-4683.86189848	Eh
One Electron Energy	-8254.91910166	Eh
Two Electron Energy	3571.05720318	Eh
Potential Energy	-3405.02534957	Eh
Kinetic Energy	1699.53134730	Eh
Virial Ratio	2.00350841
Dispersion correction	-0.033208453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.64090	8.13188	-0.50902
y	14.81996	-14.89788	-0.07792
z	-9.00494	7.73081	-1.27413
μ [Debye]			3.49308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49400227	Eh
Final Single Point Energy	-1705.52721073
Nuclear Repulsion	2978.3678962	Eh
Dispersion correction	-0.033208453	Eh

Report data

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