butamifos_CONF207_gas

Title:	butamifos_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378661
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butamifos_CONF207_gas
S	0.226949	2.478095	1.527324
P	0.802860	0.850598	0.688531
O	-0.111136	-0.481980	0.986274
O	0.750866	0.813238	-0.918186
O	0.219491	-2.400653	-0.963858
O	-0.741656	-1.650390	-2.725085
N	2.274564	0.326045	1.164678
N	-0.643048	-1.775616	-1.527802
C	3.007576	-0.827877	0.645419
C	4.028760	-0.400041	-0.409018
C	3.630987	-1.581626	1.811635
C	4.718408	-1.569957	-1.097123
C	-1.378530	-0.543678	0.503490
C	0.514213	1.965305	-1.736914
C	-1.672886	-1.151869	-0.715621
C	-2.404740	0.047076	1.223094
C	-3.717646	0.020613	0.768420
C	-2.973017	-1.166571	-1.192889
C	-3.988064	-0.595104	-0.450128
C	-0.946977	2.082122	-2.101049
C	-4.809208	0.639195	1.588162
H	2.279894	-1.486158	0.167658
H	4.775030	0.254999	0.053422
H	3.510118	0.202006	-1.157884
H	2.770048	0.949330	1.782729
H	2.867941	-1.867481	2.534096
H	4.375727	-0.967885	2.325041
H	4.129037	-2.489772	1.475605
H	5.346247	-2.141610	-0.413614
H	3.988484	-2.255252	-1.531284
H	5.359399	-1.220865	-1.906223
H	1.129761	1.824599	-2.625503
H	0.856452	2.866807	-1.224481
H	-2.156256	0.542039	2.153126
H	-3.188573	-1.628470	-2.145999
H	-5.001963	-0.624791	-0.827323
H	-1.298091	1.192608	-2.622848
H	-1.091162	2.938376	-2.760976
H	-1.560904	2.236453	-1.213495
H	-4.487750	1.581779	2.029939
H	-5.099293	-0.021167	2.407293
H	-5.699499	0.833324	0.992158

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	P2	1.919373
P2	O4	1.607992
P2	N7	1.633335
P2	O3	1.643108
O3	C13	1.357636
O4	C14	1.433031
O5	N8	1.205271
O6	N8	1.207846
N7	H25	1.007956
N7	C9	1.462352
N8	C15	1.452331
C9	C10	1.528953
C9	C11	1.522116
C9	H22	1.091380
C10	H23	1.095375
C10	H24	1.091902
C10	C12	1.522434
C11	H28	1.088898
C11	H26	1.088991
C11	H27	1.093115
C12	H31	1.089669
C12	H29	1.090025
C12	H30	1.091290
C13	C15	1.393834
C13	C16	1.385614
C14	H32	1.090086
C14	H33	1.091980
C14	C20	1.510403
C15	C18	1.385042
C16	H34	1.082447
C16	C17	1.389659
C17	C21	1.498709
C17	C19	1.391795
C18	H35	1.080849
C18	C19	1.381517
C19	H36	1.082196
C20	H37	1.089399
C20	H38	1.090625
C20	H39	1.090173
C21	H41	1.091422
C21	H42	1.088818
C21	H40	1.089480

Total SCF energy

	Value	Units
Total Energy	-1658.10429263	Eh
Nuclear Repulsion	2231.73295267	Eh
Electronic Energy	-3889.83724530	Eh
One Electron Energy	-6713.38664323	Eh
Two Electron Energy	2823.54939793	Eh
Potential Energy	-3310.88562871	Eh
Kinetic Energy	1652.78133608	Eh
Virial Ratio	2.00322061
Dispersion correction	-0.024342684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.54217	-11.08737	-0.54521
y	0.36504	-0.10746	0.25758
z	-2.54578	2.65749	0.11171
μ [Debye]			1.55876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10429263	Eh
Final Single Point Energy	-1658.12863532
Nuclear Repulsion	2231.73295267	Eh
Dispersion correction	-0.024342684	Eh

Report data

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