butamifos_CONF36_water

Title:	butamifos_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378603
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_CONF36_water
S	0.893599	1.453041	1.926039
P	0.855865	0.196449	0.468088
O	-0.302549	-0.967282	0.564005
O	0.521256	0.829768	-0.970810
O	-1.237784	-0.687169	-3.251898
O	-0.264313	-2.049202	-1.926237
N	2.157234	-0.796007	0.340553
N	-1.104285	-1.214425	-2.171126
C	3.531496	-0.298735	0.467496
C	4.434553	-1.430330	0.943984
C	4.030515	0.311436	-0.834146
C	4.066998	-1.973579	2.314486
C	-1.590037	-0.701819	0.200408
C	0.268486	2.225981	-1.220069
C	-2.014564	-0.819264	-1.121782
C	-2.489086	-0.275318	1.162745
C	-3.809905	0.012343	0.835163
C	-3.324382	-0.520185	-1.467677
C	-4.214107	-0.117838	-0.493503
C	-1.181063	2.591029	-1.022192
C	-4.781726	0.444256	1.886143
H	3.516221	0.474754	1.239278
H	5.459076	-1.051117	0.963936
H	4.422166	-2.235187	0.201436
H	2.063561	-1.528378	-0.358173
H	5.057604	0.661455	-0.726538
H	3.422070	1.164424	-1.138058
H	4.009711	-0.423016	-1.642003
H	4.094897	-1.186652	3.070561
H	3.067504	-2.407490	2.325868
H	4.764906	-2.751549	2.625148
H	0.573317	2.387355	-2.252902
H	0.912599	2.832502	-0.582123
H	-2.145403	-0.168380	2.183827
H	-3.650032	-0.610662	-2.494656
H	-5.236809	0.102269	-0.770041
H	-1.837013	2.014661	-1.674112
H	-1.313075	3.645656	-1.266876
H	-1.494922	2.449041	0.012144
H	-5.425005	-0.388493	2.176410
H	-5.430971	1.238882	1.519930
H	-4.275368	0.797869	2.782337

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	1.925115
P2	O4	1.607322
P2	N7	1.641583
P2	O3	1.644808
O3	C13	1.363928
O4	C14	1.440636
O5	N8	1.209913
O6	N8	1.209287
N7	C9	1.466966
N7	H25	1.016543
N8	C15	1.444259
C9	H22	1.092779
C9	C11	1.521710
C9	C10	1.524159
C10	H23	1.092633
C10	H24	1.095137
C10	C12	1.519372
C11	H26	1.090415
C11	H27	1.090943
C11	H28	1.092010
C12	H29	1.091642
C12	H30	1.089677
C12	H31	1.090332
C13	C15	1.393629
C13	C16	1.384299
C14	H32	1.088902
C14	H33	1.090745
C14	C20	1.507849
C15	C18	1.387341
C16	H34	1.082664
C16	C17	1.390907
C17	C21	1.495174
C17	C19	1.394876
C18	H35	1.081166
C18	C19	1.379315
C19	H36	1.082053
C20	H39	1.090192
C20	H37	1.089711
C20	H38	1.090658
C21	H42	1.088395
C21	H41	1.089524
C21	H40	1.091574

Solvation input


CPCM Dielectric	-0.02854976Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1658.11084992	Eh
Nuclear Repulsion	2225.69900145	Eh
Electronic Energy	-3883.80985137	Eh
One Electron Energy	-6701.89617577	Eh
Two Electron Energy	2818.08632441	Eh
Potential Energy	-3310.86113628	Eh
Kinetic Energy	1652.75028636	Eh
Virial Ratio	2.00324342
Dispersion correction	-0.024375142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.51308	-11.81429	-1.30121
y	5.74339	-5.03873	0.70466
z	5.96434	-5.99940	-0.03505
μ [Debye]			3.76231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11084992	Eh
Final Single Point Energy	-1658.13522506
CPCM Dielectric	-0.02854976	Eh
Nuclear Repulsion	2225.69900145	Eh
Dispersion correction	-0.024375142	Eh

Report data

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