butamifos_CONF262_octanol

Title:	butamifos_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378634
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_CONF262_octanol
S	0.195386	1.538551	1.907843
P	0.632352	1.129340	0.079474
O	-0.676981	0.827053	-0.879278
O	1.277624	2.295957	-0.797038
O	-0.096049	-3.034140	-1.503548
O	-0.117301	-1.208299	-2.612255
N	1.591535	-0.183673	-0.154214
N	-0.507745	-1.916418	-1.714156
C	2.580089	-0.658664	0.821842
C	2.828315	-2.141698	0.557245
C	3.848839	0.180462	0.779708
C	3.781726	-2.785986	1.551510
C	-1.628453	-0.066399	-0.498145
C	0.698936	3.615434	-0.867565
C	-1.557767	-1.415120	-0.856377
C	-2.686940	0.363880	0.280502
C	-3.682752	-0.514526	0.699586
C	-2.525863	-2.308278	-0.423677
C	-3.583114	-1.856837	0.343384
C	1.520463	4.591872	-0.065033
C	-4.822763	-0.008369	1.525342
H	2.121514	-0.559151	1.808079
H	3.217539	-2.268348	-0.458901
H	1.867139	-2.659935	0.588981
H	1.882658	-0.328919	-1.117028
H	3.627748	1.233692	0.959747
H	4.340787	0.100102	-0.192525
H	4.561329	-0.133439	1.542614
H	3.455599	-2.623427	2.580815
H	3.830615	-3.863584	1.391183
H	4.797765	-2.400939	1.460472
H	-0.337898	3.606066	-0.523628
H	0.689677	3.882255	-1.924414
H	-2.731059	1.408678	0.561138
H	-2.469024	-3.350842	-0.705335
H	-4.343137	-2.558651	0.660782
H	2.555367	4.618744	-0.407196
H	1.508556	4.342457	0.995757
H	1.104276	5.593218	-0.181051
H	-5.379525	0.763348	0.991399
H	-4.464068	0.441717	2.452286
H	-5.517156	-0.805562	1.784678

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	1.923883
P2	O3	1.650738
P2	N7	1.642755
P2	O4	1.595508
O3	C13	1.359712
O4	C14	1.442523
O5	N8	1.209608
O6	N8	1.208495
N7	C9	1.468176
N7	H25	1.016297
N8	C15	1.445555
C9	C10	1.526767
C9	H22	1.092180
C9	C11	1.521721
C10	H23	1.095485
C10	H24	1.092445
C10	C12	1.520744
C11	H28	1.090047
C11	H26	1.091141
C11	H27	1.092569
C12	H30	1.090556
C12	H31	1.090360
C12	H29	1.091903
C13	C16	1.382688
C13	C15	1.397274
C14	C20	1.507447
C14	H32	1.092431
C14	H33	1.090050
C15	C18	1.386424
C16	H34	1.082731
C16	C17	1.392433
C17	C19	1.392338
C17	C21	1.495892
C18	C19	1.382013
C18	H35	1.081435
C19	H36	1.082090
C20	H38	1.089782
C20	H37	1.090332
C20	H39	1.090580
C21	H41	1.091084
C21	H40	1.091158
C21	H42	1.088556

Solvation input


CPCM Dielectric	-0.02393328Eh
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	-1658.12356203	Eh
Nuclear Repulsion	2196.30023821	Eh
Electronic Energy	-3854.42380024	Eh
One Electron Energy	-6643.19369726	Eh
Two Electron Energy	2788.76989702	Eh
Potential Energy	-3310.85252458	Eh
Kinetic Energy	1652.72896255	Eh
Virial Ratio	2.00326406
Dispersion correction	-0.022507094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.93962	-14.00248	-1.06285
y	2.77689	-2.20119	0.57569
z	11.09570	-10.75340	0.34230
μ [Debye]			3.19322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12356203	Eh
Final Single Point Energy	-1658.14606912
CPCM Dielectric	-0.02393328	Eh
Nuclear Repulsion	2196.30023821	Eh
Dispersion correction	-0.022507094	Eh

Report data

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