butamifos_CONF189_octanol

Title:	butamifos_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378638
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_CONF189_octanol
S	0.019761	2.293232	1.795092
P	0.904491	1.027495	0.647068
O	-0.072648	0.249188	-0.428698
O	1.922473	1.621887	-0.430117
O	-2.416242	-0.549179	-3.479827
O	-0.367425	-0.587589	-2.890693
N	1.703381	-0.170854	1.410854
N	-1.548392	-0.647429	-2.641408
C	2.409786	-1.290577	0.779686
C	3.881766	-1.293388	1.185023
C	1.732509	-2.606756	1.129341
C	4.648258	-0.039577	0.798164
C	-1.192686	-0.455645	-0.183599
C	1.756633	2.908729	-1.055014
C	-1.963252	-0.880455	-1.274673
C	-1.644329	-0.753510	1.096185
C	-2.828947	-1.450647	1.305283
C	-3.156854	-1.561520	-1.073569
C	-3.584609	-1.849614	0.204648
C	0.620206	2.958548	-2.046305
C	-3.264941	-1.777974	2.697995
H	2.353435	-1.149217	-0.302900
H	4.351623	-2.164303	0.720415
H	3.950911	-1.453891	2.266544
H	1.839227	-0.054251	2.405886
H	0.693725	-2.618659	0.798547
H	1.746379	-2.781998	2.207184
H	2.244766	-3.441905	0.649207
H	4.263538	0.848334	1.300459
H	5.700039	-0.134123	1.071646
H	4.606072	0.139479	-0.277714
H	2.707443	3.093259	-1.553122
H	1.632618	3.668035	-0.280011
H	-1.073954	-0.437142	1.958539
H	-3.746072	-1.883282	-1.920925
H	-4.511309	-2.389792	0.347202
H	-0.354544	2.867726	-1.566729
H	0.711038	2.184121	-2.808090
H	0.645632	3.925597	-2.550795
H	-2.787865	-2.698377	3.041814
H	-4.342151	-1.927823	2.755389
H	-2.989937	-0.990468	3.399105

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	1.924265
P2	O4	1.596846
P2	N7	1.630225
P2	O3	1.648586
O3	C13	1.345863
O4	C14	1.440126
O5	N8	1.210687
O6	N8	1.208473
N7	H25	1.011009
N7	C9	1.466684
N8	C15	1.447195
C9	C11	1.520950
C9	H22	1.093229
C9	C10	1.526771
C10	H24	1.095550
C10	H23	1.093215
C10	C12	1.519609
C11	H26	1.090247
C11	H27	1.092084
C11	H28	1.091059
C12	H31	1.091492
C12	H29	1.090273
C12	H30	1.090860
C13	C16	1.389443
C13	C15	1.401670
C14	H33	1.092042
C14	H32	1.089129
C14	C20	1.508843
C15	C18	1.388877
C16	H34	1.081236
C16	C17	1.390339
C17	C21	1.495620
C17	C19	1.393412
C18	C19	1.378336
C18	H35	1.081074
C19	H36	1.082075
C20	H37	1.090128
C20	H39	1.091027
C20	H38	1.090094
C21	H42	1.089655
C21	H41	1.089096
C21	H40	1.092225

Solvation input


CPCM Dielectric	-0.02644801Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1658.12336518	Eh
Nuclear Repulsion	2200.24499887	Eh
Electronic Energy	-3858.36836405	Eh
One Electron Energy	-6650.57549457	Eh
Two Electron Energy	2792.20713052	Eh
Potential Energy	-3310.84483316	Eh
Kinetic Energy	1652.72146797	Eh
Virial Ratio	2.00326849
Dispersion correction	-0.023304178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58112	-15.10379	0.47733
y	-7.97481	6.45879	-1.51602
z	10.23961	-8.29736	1.94225
μ [Debye]			6.37910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12336518	Eh
Final Single Point Energy	-1658.14666936
CPCM Dielectric	-0.02644801	Eh
Nuclear Repulsion	2200.24499887	Eh
Dispersion correction	-0.023304178	Eh

Report data

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