mandipropamid_CONF2_gas

Title:	mandipropamid_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398893
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_CONF2_gas
Cl	2.438984	-2.891638	0.974431
O	-3.437327	-0.346651	-1.017295
O	1.764486	0.960588	2.027865
O	-2.611308	1.417632	1.910689
O	3.302876	0.338691	0.076369
N	-2.742439	2.064787	-0.263210
C	-1.080766	3.793961	-0.857609
C	-2.351043	3.440585	-0.083096
C	0.083544	2.864172	-0.633348
C	-2.941452	-0.294759	0.298049
C	-2.763080	1.162878	0.732301
C	-1.602615	-0.979463	0.448655
C	0.372957	2.360929	0.637619
C	0.903867	2.505357	-1.685252
C	1.444497	1.511875	0.848911
C	2.282257	1.171569	-0.230522
C	2.004466	1.672916	-1.486567
C	-0.671552	-0.952089	-0.580915
C	-1.263474	-1.591206	1.647291
C	0.569747	-1.544883	-0.427581
C	-0.020452	-2.178417	1.818670
C	0.890831	-2.151158	0.775767
C	-4.227667	-1.466142	-1.321904
C	4.319883	0.135201	-0.862855
C	0.898638	1.167112	3.116860
C	-3.499414	-2.732325	-1.352495
C	3.956741	-0.763655	-1.959080
C	-2.921085	-3.782386	-1.381156
C	3.700023	-1.503432	-2.868264
H	-0.804698	4.818759	-0.588150
H	-1.305794	3.824671	-1.927837
H	-2.220499	3.607202	0.984253
H	-3.159626	4.104409	-0.401137
H	-3.660064	-0.739316	1.000539
H	-2.883010	1.726742	-1.200664
H	-0.265355	2.622205	1.470270
H	0.700424	2.873692	-2.683410
H	2.613038	1.403961	-2.339408
H	-0.905627	-0.472175	-1.521352
H	-1.975641	-1.611756	2.462734
H	1.288064	-1.525289	-1.234962
H	0.236440	-2.654286	2.754949
H	-5.062906	-1.555036	-0.613902
H	-4.663907	-1.274991	-2.304477
H	4.677980	1.085765	-1.278435
H	5.149554	-0.307594	-0.309263
H	0.874259	2.216523	3.429146
H	-0.122467	0.843000	2.900358
H	1.293295	0.571973	3.937317
H	-2.388483	-4.702615	-1.392988
H	3.466774	-2.166168	-3.666531

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	1.727587
O2	C10	1.406668
O2	C23	1.403811
O3	C25	1.406505
O3	C15	1.340240
O4	C11	1.215127
O5	C24	1.399233
O5	C16	1.352602
N6	C8	1.441684
N6	H35	1.006407
N6	C11	1.343469
C7	C8	1.529166
C7	H31	1.094061
C7	H30	1.095003
C7	C9	1.506791
C8	H32	1.088135
C8	H33	1.093444
C9	C14	1.381369
C9	C13	1.397273
C10	C11	1.531371
C10	C12	1.511286
C10	H34	1.098875
C12	C18	1.388395
C12	C19	1.387795
C13	C15	1.383378
C13	H36	1.081210
C14	C17	1.394185
C14	H37	1.083226
C15	C16	1.408128
C16	C17	1.380640
C17	H38	1.081681
C18	H39	1.081448
C18	C20	1.384102
C19	H40	1.082844
C19	C21	1.385385
C20	H41	1.080846
C20	C22	1.385175
C21	C22	1.385217
C21	H42	1.081232
C23	H43	1.098541
C23	H44	1.091922
C23	C26	1.460995
C24	H46	1.091277
C24	C27	1.463395
C24	H45	1.097503
C25	H48	1.092967
C25	H49	1.087701
C25	H47	1.095162
C26	C28	1.199131
C27	C29	1.199912
C28	H50	1.063309
C29	H51	1.063416

Total SCF energy

	Value	Units
Total Energy	-1705.49101599	Eh
Nuclear Repulsion	3077.30873262	Eh
Electronic Energy	-4782.79974861	Eh
One Electron Energy	-8453.65970074	Eh
Two Electron Energy	3670.85995213	Eh
Potential Energy	-3405.02708437	Eh
Kinetic Energy	1699.53606838	Eh
Virial Ratio	2.00350387
Dispersion correction	-0.036381817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.86540	11.10199	-0.76341
y	15.86580	-15.58486	0.28094
z	-4.16496	3.00441	-1.16054
μ [Debye]			3.60235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49101599	Eh
Final Single Point Energy	-1705.52739781
Nuclear Repulsion	3077.30873262	Eh
Dispersion correction	-0.036381817	Eh

Report data

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