mandipropamid_CONF6_gas

Title:	mandipropamid_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398866
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_CONF6_gas
Cl	2.332879	-3.356952	0.949402
O	-3.412055	-0.432918	-0.972655
O	2.094728	0.523411	1.154453
O	-2.239122	1.178933	1.933352
O	3.224436	0.023094	-1.310147
N	-2.638027	1.928288	-0.172402
C	-1.074270	3.694363	-0.919840
C	-2.202244	3.287904	0.029698
C	0.080734	2.729510	-0.987981
C	-2.885565	-0.444003	0.330592
C	-2.566419	0.983947	0.779225
C	-1.613329	-1.250388	0.441675
C	0.577886	2.114094	0.159023
C	0.675061	2.439208	-2.205693
C	1.627948	1.207810	0.097321
C	2.239846	0.946398	-1.138608
C	1.756367	1.570922	-2.272086
C	-1.360511	-2.005420	1.578187
C	-0.643035	-1.181365	-0.552437
C	-0.153649	-2.667890	1.738952
C	0.559677	-1.852559	-0.413417
C	0.803480	-2.575546	0.742190
C	-3.942715	-1.662231	-1.403338
C	4.355327	0.007835	-0.457658
C	1.421997	0.633584	2.387167
C	-5.132876	-2.060901	-0.653915
C	4.885371	1.334271	-0.172208
C	-6.108835	-2.388567	-0.037757
C	5.317783	2.428041	0.062824
H	-0.723155	4.684101	-0.610668
H	-1.478458	3.829986	-1.927176
H	-1.892860	3.379423	1.068859
H	-3.042926	3.974699	-0.102058
H	-3.626377	-0.830778	1.043733
H	-2.921461	1.642286	-1.094954
H	0.107683	2.312593	1.112744
H	0.306525	2.900085	-3.113980
H	2.228518	1.352588	-3.221283
H	-2.106873	-2.066070	2.359965
H	-0.807458	-0.583839	-1.440236
H	0.042000	-3.242831	2.633363
H	1.316681	-1.785382	-1.181118
H	-4.200035	-1.535988	-2.456659
H	-3.194886	-2.462761	-1.346064
H	4.145763	-0.516056	0.476959
H	5.108048	-0.573791	-0.994045
H	1.901231	-0.074525	3.059134
H	1.513091	1.637229	2.813435
H	0.362579	0.380108	2.302503
H	-6.974958	-2.676627	0.508033
H	5.693097	3.401378	0.267127

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	1.729911
O2	C10	1.405620
O2	C23	1.406520
O3	C25	1.408648
O3	C15	1.343061
O4	C11	1.215381
O5	C16	1.360637
O5	C24	1.416293
N6	H35	1.006595
N6	C11	1.342573
N6	C8	1.441980
C7	H31	1.093841
C7	H30	1.094738
C7	C8	1.529430
C7	C9	1.506525
C8	H33	1.093523
C8	H32	1.088095
C9	C14	1.385757
C9	C13	1.393383
C10	C11	1.530414
C10	C12	1.510358
C10	H34	1.098621
C12	C18	1.387678
C12	C19	1.390861
C13	H36	1.081701
C13	C15	1.388448
C14	C17	1.388363
C14	H37	1.083149
C15	C16	1.403665
C16	C17	1.381504
C17	H38	1.082391
C18	H39	1.082549
C18	C20	1.386084
C19	H40	1.082709
C19	C21	1.384321
C20	H41	1.081114
C20	C22	1.384976
C21	C22	1.384766
C21	H42	1.080247
C23	H44	1.096985
C23	C26	1.461867
C23	H43	1.091621
C24	H45	1.091736
C24	H46	1.092057
C24	C27	1.456661
C25	H47	1.087485
C25	H49	1.092604
C25	H48	1.094215
C26	C28	1.199797
C27	C29	1.199397
C28	H50	1.063501
C29	H51	1.063008

Total SCF energy

	Value	Units
Total Energy	-1705.49454741	Eh
Nuclear Repulsion	3031.53908739	Eh
Electronic Energy	-4737.03363480	Eh
One Electron Energy	-8361.46176788	Eh
Two Electron Energy	3624.42813307	Eh
Potential Energy	-3405.01489283	Eh
Kinetic Energy	1699.52034542	Eh
Virial Ratio	2.00351523
Dispersion correction	-0.035454981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.48626	9.57044	-0.91582
y	16.61228	-16.25621	0.35607
z	-1.57775	1.11977	-0.45799
μ [Debye]			2.75554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49454741	Eh
Final Single Point Energy	-1705.53000239
Nuclear Repulsion	3031.53908739	Eh
Dispersion correction	-0.035454981	Eh

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