mandipropamid_CONF100_gas

Title:	mandipropamid_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398906
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_CONF100_gas
Cl	1.934998	-3.631260	1.305629
O	-3.432992	-0.519486	-1.113327
O	2.308155	0.170470	1.112837
O	-2.535373	1.586837	1.550981
O	3.186448	0.076822	-1.469470
N	-2.539335	1.894264	-0.692706
C	-0.919241	3.695268	-0.036929
C	-2.250619	3.309856	-0.693203
C	0.210760	2.779219	-0.410592
C	-2.962773	-0.327023	0.202454
C	-2.664006	1.158701	0.422088
C	-1.731639	-1.152080	0.487625
C	0.748112	1.928410	0.549790
C	0.709859	2.729475	-1.704070
C	1.765390	1.036112	0.237882
C	2.254980	0.989762	-1.073004
C	1.728086	1.843483	-2.025273
C	-0.647135	-1.121290	-0.384534
C	-1.673098	-1.973983	1.603692
C	0.472972	-1.899144	-0.150468
C	-0.550345	-2.746812	1.861949
C	0.514907	-2.701320	0.979065
C	-3.824923	-1.833901	-1.422384
C	4.456960	0.085161	-0.841884
C	1.776831	0.106928	2.414487
C	-4.910053	-2.326855	-0.576393
C	5.013065	1.421904	-0.675348
C	-5.789999	-2.735482	0.129465
C	5.468406	2.521742	-0.528365
H	-1.041037	3.705372	1.044772
H	-0.692409	4.722714	-0.335274
H	-3.059222	3.861682	-0.206682
H	-2.244828	3.617209	-1.739119
H	-3.742736	-0.587122	0.929552
H	-2.694921	1.436173	-1.573056
H	0.330921	1.955230	1.547480
H	0.319330	3.391755	-2.467821
H	2.126471	1.800185	-3.030750
H	-0.659770	-0.476191	-1.254466
H	-2.513747	-2.014087	2.284920
H	1.318735	-1.857943	-0.822239
H	-0.507388	-3.378448	2.738472
H	-4.151409	-1.818279	-2.463871
H	-2.981074	-2.531464	-1.356804
H	4.428158	-0.417892	0.127307
H	5.107413	-0.500904	-1.494227
H	2.294785	-0.706775	2.916746
H	1.948665	1.033716	2.970290
H	0.705151	-0.110390	2.409868
H	-6.574315	-3.098657	0.749022
H	5.859798	3.502167	-0.402814

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	1.728610
O2	C10	1.410471
O2	C23	1.405992
O3	C25	1.407351
O3	C15	1.345168
O4	C11	1.214185
O5	C16	1.363186
O5	C24	1.417087
N6	C8	1.444735
N6	H35	1.004525
N6	C11	1.341403
C7	H30	1.088583
C7	H31	1.093667
C7	C8	1.533560
C7	C9	1.501889
C8	H32	1.093185
C8	H33	1.090156
C9	C13	1.391027
C9	C14	1.387321
C10	C11	1.531299
C10	C12	1.509216
C10	H34	1.097572
C12	C19	1.387284
C12	C18	1.392034
C13	C15	1.388646
C13	H36	1.081736
C14	H37	1.083717
C14	C17	1.387422
C15	C16	1.400096
C16	C17	1.383211
C17	H38	1.082391
C18	H39	1.083095
C18	C20	1.383649
C19	H40	1.082761
C19	C21	1.387276
C20	C22	1.386034
C20	H41	1.080874
C21	H42	1.081250
C21	C22	1.384310
C23	H44	1.096803
C23	C26	1.461578
C23	H43	1.091573
C24	H45	1.092348
C24	H46	1.091839
C24	C27	1.457350
C25	H49	1.093502
C25	H47	1.087499
C25	H48	1.094249
C26	C28	1.199799
C27	C29	1.199409
C28	H50	1.063437
C29	H51	1.063101

Total SCF energy

	Value	Units
Total Energy	-1705.49335475	Eh
Nuclear Repulsion	3012.52343554	Eh
Electronic Energy	-4718.01679029	Eh
One Electron Energy	-8323.36197037	Eh
Two Electron Energy	3605.34518007	Eh
Potential Energy	-3405.03352689	Eh
Kinetic Energy	1699.54017214	Eh
Virial Ratio	2.00350282
Dispersion correction	-0.035005414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95370	7.39563	-0.55807
y	16.28524	-16.18566	0.09958
z	-2.10435	1.64057	-0.46378
μ [Debye]			1.86168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49335475	Eh
Final Single Point Energy	-1705.52836017
Nuclear Repulsion	3012.52343554	Eh
Dispersion correction	-0.035005414	Eh

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