Methidathion_CONF21_gas

Title:	Methidathion_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382225
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H11N2O4PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Methidathion_CONF21_gas
S	1.086163	0.035454	-1.890482
S	-2.681508	-0.191749	1.347294
S	3.681439	0.697854	0.067853
P	2.003827	-0.209243	-0.039730
O	1.962098	-1.794390	0.133274
O	0.906245	0.237389	1.055113
O	-3.325927	2.056792	0.152380
O	-1.164414	-2.313451	0.748971
N	-1.353578	-0.596953	-0.783171
N	-1.924541	0.623046	-0.973688
C	-0.394930	-1.039009	-1.743922
C	-1.579066	-1.247075	0.399579
C	-2.633441	0.944915	0.032736
C	2.308378	-2.397568	1.380223
C	0.704498	1.617023	1.327705
C	-3.252756	2.966092	-0.940744
H	-0.100869	-2.056226	-1.502870
H	-0.835567	-1.023179	-2.740575
H	1.474332	-2.338315	2.077054
H	3.192266	-1.927436	1.814983
H	2.529296	-3.440808	1.171382
H	0.344067	2.143817	0.441102
H	1.625656	2.089552	1.670486
H	-0.050125	1.674399	2.108785
H	-3.637878	2.514583	-1.855714
H	-2.226808	3.292438	-1.116451
H	-3.868130	3.815898	-0.661278

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P4	2.080208
S1	C11	1.835643
S2	C12	1.796456
S2	C13	1.738499
S3	P4	1.910178
P4	O5	1.595106
P4	O6	1.613334
O5	C14	1.427801
O6	C15	1.420703
O7	C13	1.315341
O7	C16	1.423763
O8	C12	1.196315
N9	N10	1.360402
N9	C12	1.368357
N9	C11	1.427397
N10	C13	1.272410
C11	H17	1.085960
C11	H18	1.089830
C14	H20	1.091466
C14	H19	1.088447
C14	H21	1.086632
C15	H23	1.090557
C15	H24	1.087582
C15	H22	1.092468
C16	H27	1.085798
C16	H26	1.090846
C16	H25	1.090573

Total SCF energy

	Value	Units
Total Energy	-2181.76613196	Eh
Nuclear Repulsion	1842.15439440	Eh
Electronic Energy	-4023.92052636	Eh
One Electron Energy	-6672.69219937	Eh
Two Electron Energy	2648.77167301	Eh
Potential Energy	-4358.29064750	Eh
Kinetic Energy	2176.52451554	Eh
Virial Ratio	2.00240825
Dispersion correction	-0.015581226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.26627	1.73406	-1.53221
y	4.68455	-4.00482	0.67973
z	1.41389	-1.47381	-0.05992
μ [Debye]			4.26333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2181.76613196	Eh
Final Single Point Energy	-2181.78171319
Nuclear Repulsion	1842.1543944	Eh
Dispersion correction	-0.015581226	Eh

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