butamifos_CONF115_gas

Title:	butamifos_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378674
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_CONF115_gas
S	0.420601	2.124622	1.686701
P	0.696657	1.257993	-0.009812
O	-0.667375	0.755934	-0.789836
O	1.270604	2.189853	-1.171986
O	0.234761	-1.223615	-2.450315
O	-1.489215	-2.225404	-3.215810
N	1.616110	-0.092973	0.019687
N	-0.900454	-1.628736	-2.349861
C	2.680263	-0.370364	0.977709
C	2.548620	-1.798728	1.499995
C	4.049248	-0.100639	0.366645
C	1.225341	-2.067964	2.200793
C	-1.442942	-0.257650	-0.336593
C	0.834194	3.544725	-1.345194
C	-1.607473	-1.416857	-1.097194
C	-2.166024	-0.123527	0.839605
C	-3.022133	-1.123700	1.281969
C	-2.483535	-2.408959	-0.681632
C	-3.167434	-2.272562	0.508840
C	1.890231	4.504758	-0.850134
C	-3.801100	-0.940300	2.548577
H	2.527080	0.313019	1.816388
H	3.377124	-1.983328	2.189240
H	2.687451	-2.502032	0.671288
H	1.625544	-0.645298	-0.828963
H	4.237048	-0.754500	-0.487530
H	4.841968	-0.273283	1.095332
H	4.124957	0.930569	0.022329
H	1.201034	-3.075232	2.616383
H	1.064274	-1.364973	3.019193
H	0.381776	-1.969346	1.518181
H	-0.110242	3.719655	-0.824012
H	0.651731	3.670546	-2.412849
H	-2.050278	0.788115	1.411244
H	-2.616282	-3.293768	-1.287662
H	-3.830913	-3.063187	0.833724
H	1.581644	5.530540	-1.053960
H	2.843770	4.335688	-1.349885
H	2.034117	4.401299	0.224501
H	-4.693705	-0.339154	2.365581
H	-3.213307	-0.425412	3.307321
H	-4.127763	-1.893261	2.961648

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	1.924944
P2	N7	1.634434
P2	O4	1.596379
P2	O3	1.649571
O3	C13	1.354358
O4	C14	1.433922
O5	N8	1.209515
O6	N8	1.205205
N7	C9	1.458483
N7	H25	1.012600
N8	C15	1.453941
C9	C11	1.523243
C9	C10	1.526544
C9	H22	1.092639
C10	C12	1.521405
C10	H23	1.093414
C10	H24	1.095749
C11	H28	1.089805
C11	H27	1.090502
C11	H26	1.091979
C12	H30	1.090833
C12	H29	1.089906
C12	H31	1.089627
C13	C16	1.387184
C13	C15	1.396190
C14	C20	1.510616
C14	H32	1.092790
C14	H33	1.090418
C15	C18	1.387243
C16	C17	1.388868
C16	H34	1.082247
C17	C21	1.498239
C17	C19	1.392381
C18	C19	1.379690
C18	H35	1.080639
C19	H36	1.082054
C20	H39	1.089150
C20	H37	1.090413
C20	H38	1.089758
C21	H41	1.089175
C21	H40	1.091608
C21	H42	1.088793

Total SCF energy

	Value	Units
Total Energy	-1658.10633006	Eh
Nuclear Repulsion	2208.07072719	Eh
Electronic Energy	-3866.17705725	Eh
One Electron Energy	-6665.88352998	Eh
Two Electron Energy	2799.70647273	Eh
Potential Energy	-3310.88196250	Eh
Kinetic Energy	1652.77563244	Eh
Virial Ratio	2.00322530
Dispersion correction	-0.023018247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47874	-11.87048	-0.39175
y	-0.30374	0.01630	-0.28744
z	15.45551	-14.59603	0.85948
μ [Debye]			2.50956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10633006	Eh
Final Single Point Energy	-1658.12934831
Nuclear Repulsion	2208.07072719	Eh
Dispersion correction	-0.023018247	Eh

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