metalaxyl_CONF4_gas

Title:	metalaxyl_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380484
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metalaxyl_CONF4_gas
O	-3.409924	-1.295777	-0.089608
O	0.859880	2.628133	-1.606941
O	-1.789305	1.335650	-0.693068
O	-2.373723	-0.466906	1.707662
N	-0.135393	-0.039059	-0.049140
C	-1.067695	-1.153174	-0.208414
C	1.244828	-0.279599	0.214984
C	1.727197	-0.168587	1.521678
C	2.081362	-0.645262	-0.844259
C	-0.489437	-2.480032	0.271655
C	-0.627780	1.192325	-0.361156
C	-2.342993	-0.886392	0.584445
C	3.071455	-0.444259	1.753405
C	3.416348	-0.917486	-0.571189
C	0.845136	0.279671	2.647971
C	1.561337	-0.731422	-2.248273
C	3.909383	-0.820979	0.719076
C	0.326045	2.382142	-0.334638
C	-4.666965	-1.135287	0.552160
C	-0.024855	3.242846	-2.511288
H	-1.342802	-1.246811	-1.263146
H	-0.215543	-2.444249	1.325154
H	-1.236599	-3.262777	0.140840
H	0.392337	-2.770116	-0.297291
H	3.460705	-0.363147	2.760696
H	4.075485	-1.203552	-1.381316
H	0.669280	1.357934	2.604611
H	-0.135815	-0.189448	2.630502
H	1.311931	0.072025	3.609717
H	2.353000	-1.023481	-2.936437
H	0.757847	-1.463020	-2.351005
H	1.172604	0.230812	-2.580345
H	4.951100	-1.036628	0.917529
H	-0.247006	3.242044	0.035974
H	1.172899	2.224683	0.333158
H	-4.868965	-0.085726	0.765498
H	-4.721603	-1.699928	1.483484
H	-5.409847	-1.512689	-0.145306
H	-0.831687	2.583079	-2.841263
H	0.562202	3.537008	-3.380342
H	-0.482579	4.142037	-2.082026

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.326757
O1	C19	1.420484
O2	C18	1.401516
O2	C20	1.406582
O3	C11	1.216490
O4	C12	1.199387
N5	C11	1.362390
N5	C6	1.461440
N5	C7	1.425704
C6	C10	1.524926
C6	H21	1.094034
C6	C12	1.525183
C7	C8	1.397302
C7	C9	1.398390
C8	C15	1.499167
C8	C13	1.391662
C9	C14	1.389554
C9	C16	1.499702
C10	H22	1.089109
C10	H23	1.089979
C10	H24	1.088749
C11	C18	1.525172
C13	H25	1.082927
C13	C17	1.383430
C14	C17	1.384623
C14	H26	1.082867
C15	H29	1.089022
C15	H27	1.093369
C15	H28	1.087494
C16	H31	1.091506
C16	H30	1.088852
C16	H32	1.089624
C17	H33	1.082156
C18	H35	1.089911
C18	H34	1.097803
C19	H37	1.090490
C19	H38	1.086630
C19	H36	1.089906
C20	H41	1.096504
C20	H39	1.093231
C20	H40	1.089230

Total SCF energy

	Value	Units
Total Energy	-939.99199843	Eh
Nuclear Repulsion	1714.30790831	Eh
Electronic Energy	-2654.29990675	Eh
One Electron Energy	-4686.62235455	Eh
Two Electron Energy	2032.32244780	Eh
Potential Energy	-1875.94034091	Eh
Kinetic Energy	935.94834248	Eh
Virial Ratio	2.00432038
Dispersion correction	-0.023325000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21828	-0.77451	0.44378
y	-1.03091	0.42357	-0.60734
z	-2.49602	2.27086	-0.22516
μ [Debye]			1.99576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.99199843	Eh
Final Single Point Energy	-940.01532343
Nuclear Repulsion	1714.30790831	Eh
Dispersion correction	-0.023325000	Eh

Report data

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