butamifos_CONF299_water

Title:	butamifos_CONF299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378606
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_CONF299_water
S	0.295229	2.068898	1.824390
P	0.821112	0.583126	0.717089
O	-0.159257	-0.740384	0.781202
O	0.759515	0.826408	-0.869390
O	0.024992	-2.181850	-1.559754
O	-0.897677	-0.997093	-3.078169
N	2.251071	-0.088760	1.125177
N	-0.811653	-1.395940	-1.938720
C	2.965966	-1.128937	0.377440
C	3.920765	-0.545532	-0.666181
C	3.665171	-2.050817	1.364050
C	5.030675	0.329434	-0.103447
C	-1.447109	-0.649728	0.336717
C	0.646773	2.127211	-1.479106
C	-1.791766	-0.929280	-0.986130
C	-2.433908	-0.241031	1.215159
C	-3.760339	-0.124632	0.807780
C	-3.101036	-0.783277	-1.417624
C	-4.077098	-0.391443	-0.522092
C	-0.791535	2.460712	-1.778674
C	-4.817716	0.263223	1.791049
H	2.218921	-1.718456	-0.155503
H	3.339254	0.025752	-1.392831
H	4.357934	-1.381439	-1.218811
H	2.814553	0.464324	1.757174
H	2.942995	-2.548000	2.011135
H	4.365424	-1.506743	2.000145
H	4.226367	-2.819794	0.832281
H	5.699098	-0.225973	0.555070
H	5.639235	0.737546	-0.910755
H	4.637656	1.177881	0.459714
H	1.236315	2.073471	-2.392406
H	1.097685	2.883273	-0.835981
H	-2.157496	-0.017044	2.237589
H	-3.363792	-0.997534	-2.444381
H	-5.099791	-0.298231	-0.862625
H	-0.838862	3.444106	-2.248013
H	-1.391263	2.495491	-0.869495
H	-1.237310	1.743015	-2.466109
H	-5.711862	0.632234	1.292005
H	-4.462304	1.030903	2.477364
H	-5.109564	-0.598212	2.394894

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	1.926185
P2	O4	1.606205
P2	N7	1.631793
P2	O3	1.648306
O3	C13	1.365411
O4	C14	1.441025
O5	N8	1.208820
O6	N8	1.210299
N7	C9	1.467022
N7	H25	1.011353
N8	C15	1.444237
C9	C10	1.530081
C9	H22	1.090705
C9	C11	1.520575
C10	H23	1.092035
C10	H24	1.093278
C10	C12	1.521228
C11	H28	1.090433
C11	H27	1.091324
C11	H26	1.089701
C12	H31	1.091548
C12	H30	1.090251
C12	H29	1.090372
C13	C15	1.395300
C13	C16	1.382919
C14	H33	1.090212
C14	H32	1.088377
C14	C20	1.506550
C15	C18	1.386251
C16	H34	1.082560
C16	C17	1.392453
C17	C21	1.495090
C17	C19	1.392869
C18	H35	1.081285
C18	C19	1.381379
C19	H36	1.081921
C20	H39	1.089207
C20	H37	1.090680
C20	H38	1.089720
C21	H41	1.089348
C21	H40	1.088444
C21	H42	1.091730

Solvation input


CPCM Dielectric	-0.02820228Eh
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	-1658.11182772	Eh
Nuclear Repulsion	2232.32100766	Eh
Electronic Energy	-3890.43283538	Eh
One Electron Energy	-6715.36414870	Eh
Two Electron Energy	2824.93131332	Eh
Potential Energy	-3310.85203407	Eh
Kinetic Energy	1652.74020635	Eh
Virial Ratio	2.00325013
Dispersion correction	-0.024514686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.09947	-12.82798	-0.72851
y	3.74808	-3.32070	0.42738
z	0.50683	-0.24540	0.26144
μ [Debye]			2.24734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11182772	Eh
Final Single Point Energy	-1658.1363424
CPCM Dielectric	-0.02820228	Eh
Nuclear Repulsion	2232.32100766	Eh
Dispersion correction	-0.024514686	Eh

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