butamifos_CONF262_gas

Title:	butamifos_CONF262_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378660
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_gas
S	0.192166	1.613930	1.864806
P	0.611062	1.160347	0.048252
O	-0.696528	0.831493	-0.898370
O	1.249061	2.309790	-0.860023
O	-0.150235	-3.069335	-1.586893
O	-0.051589	-1.186015	-2.600396
N	1.574484	-0.154004	-0.166006
N	-0.499746	-1.925876	-1.758202
C	2.541785	-0.632192	0.824641
C	2.801186	-2.112725	0.553964
C	3.807876	0.214552	0.824182
C	3.705370	-2.773658	1.583664
C	-1.623457	-0.079871	-0.514214
C	0.706936	3.637069	-0.875971
C	-1.555783	-1.421205	-0.897962
C	-2.667350	0.330029	0.298113
C	-3.654971	-0.552850	0.717087
C	-2.522387	-2.317545	-0.469669
C	-3.568089	-1.883685	0.321828
C	1.611626	4.579333	-0.117370
C	-4.772079	-0.064663	1.587947
H	2.056892	-0.539422	1.799244
H	3.239942	-2.229365	-0.443366
H	1.839236	-2.628370	0.525626
H	1.830135	-0.350538	-1.126794
H	3.571985	1.260198	1.022266
H	4.317537	0.158843	-0.140179
H	4.508602	-0.111882	1.592219
H	3.323188	-2.634855	2.596349
H	3.770534	-3.846177	1.403215
H	4.721300	-2.379911	1.555918
H	-0.300301	3.653015	-0.450937
H	0.625468	3.920456	-1.925985
H	-2.691704	1.365710	0.611330
H	-2.457819	-3.354918	-0.764979
H	-4.323777	-2.591344	0.636275
H	2.624489	4.562805	-0.519526
H	1.649733	4.313804	0.938360
H	1.234515	5.599119	-0.198555
H	-5.349506	0.712944	1.086306
H	-4.384644	0.365995	2.511868
H	-5.456886	-0.867453	1.854843

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	1.918614
P2	O3	1.647431
P2	N7	1.643657
P2	O4	1.597882
O3	C13	1.355492
O4	C14	1.433814
O5	N8	1.207892
O6	N8	1.207282
N7	C9	1.464826
N7	H25	1.013458
N8	C15	1.452556
C9	C10	1.527263
C9	H22	1.092510
C9	C11	1.523142
C10	H23	1.095801
C10	H24	1.091806
C10	C12	1.521402
C11	H28	1.089705
C11	H26	1.090072
C11	H27	1.092177
C12	H30	1.089544
C12	H31	1.089918
C12	H29	1.091265
C13	C16	1.384776
C13	C15	1.396789
C14	C20	1.510563
C14	H32	1.093359
C14	H33	1.090630
C15	C18	1.386068
C16	H34	1.082281
C16	C17	1.389392
C17	C19	1.391007
C17	C21	1.498217
C18	C19	1.381374
C18	H35	1.080518
C19	H36	1.081999
C20	H38	1.089277
C20	H37	1.089906
C20	H39	1.090306
C21	H41	1.090505
C21	H40	1.090751
C21	H42	1.088424

Total SCF energy

	Value	Units
Total Energy	-1658.10426166	Eh
Nuclear Repulsion	2197.78012952	Eh
Electronic Energy	-3855.88439119	Eh
One Electron Energy	-6645.47803733	Eh
Two Electron Energy	2789.59364615	Eh
Potential Energy	-3310.88046939	Eh
Kinetic Energy	1652.77620773	Eh
Virial Ratio	2.00322370
Dispersion correction	-0.022448933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.04120	-13.75305	-0.71185
y	2.53276	-2.13693	0.39584
z	11.70776	-11.32621	0.38155
μ [Debye]			2.28620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10426166	Eh
Final Single Point Energy	-1658.1267106
Nuclear Repulsion	2197.78012952	Eh
Dispersion correction	-0.022448933	Eh

Report data

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