butamifos_CONF504_water

Title:	butamifos_CONF504_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/279732
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
butamifos_CONF504_water
S	-0.156010	3.067664	1.449613
P	0.592710	1.567723	0.502881
O	-0.467570	0.874666	-0.561326
O	1.762732	1.890426	-0.534774
O	0.360927	-0.818793	-2.416095
O	-1.274297	-1.874822	-3.284276
N	1.165934	0.365767	1.434365
N	-0.750039	-1.295155	-2.358777
C	1.819868	-0.866854	0.981635
C	3.325128	-0.785354	1.230295
C	1.164824	-2.059996	1.659797
C	4.096896	-1.988383	0.709069
C	-1.333400	-0.115984	-0.249689
C	1.567371	2.782652	-1.652272
C	-1.502844	-1.187944	-1.129533
C	-2.108063	-0.069729	0.902305
C	-3.015618	-1.075747	1.204999
C	-2.425885	-2.190301	-0.846603
C	-3.158998	-2.144569	0.317760
C	2.858994	3.509088	-1.919762
C	-3.837952	-1.012410	2.451806
H	1.656011	-0.952143	-0.094754
H	3.501659	-0.664838	2.303822
H	3.702248	0.120088	0.749125
H	1.153940	0.524607	2.432835
H	1.308150	-2.020331	2.742079
H	1.588259	-2.997538	1.300983
H	0.093138	-2.084231	1.459664
H	3.889753	-2.164513	-0.348360
H	5.170746	-1.829139	0.809364
H	3.854155	-2.902425	1.251182
H	0.768896	3.494602	-1.430120
H	1.262017	2.188138	-2.514504
H	-2.010847	0.777421	1.570266
H	-2.551271	-3.020897	-1.526819
H	-3.857774	-2.940747	0.538269
H	3.146893	4.132965	-1.073605
H	2.730787	4.156488	-2.787156
H	3.672233	2.816490	-2.137760
H	-3.575109	-0.153741	3.066566
H	-3.705612	-1.914301	3.050349
H	-4.899640	-0.943210	2.209967

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	1.925281
P2	O3	1.654406
P2	N7	1.625099
P2	O4	1.596815
O3	C13	1.352097
O4	C14	1.443272
O5	N8	1.210145
O6	N8	1.211366
N7	C9	1.466952
N7	H25	1.011097
N8	C15	1.445424
C9	C10	1.527836
C9	C11	1.520715
C9	H22	1.092125
C10	C12	1.521375
C10	H23	1.094599
C10	H24	1.092506
C11	H26	1.092451
C11	H28	1.090482
C11	H27	1.089509
C12	H29	1.091827
C12	H30	1.090216
C12	H31	1.090084
C13	C15	1.397117
C13	C16	1.389004
C14	C20	1.505839
C14	H32	1.092605
C14	H33	1.090932
C15	C18	1.391680
C16	C17	1.388291
C16	H34	1.083183
C17	C21	1.494916
C17	C19	1.396471
C18	C19	1.376694
C18	H35	1.080882
C19	H36	1.082040
C20	H39	1.090217
C20	H37	1.089995
C20	H38	1.089925
C21	H42	1.091080
C21	H41	1.090493
C21	H40	1.088269

Solvation input


CPCM Dielectric	-0.03034639Eh
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	-1658.11254196	Eh
Nuclear Repulsion	2200.89683615	Eh
Electronic Energy	-3859.00937811	Eh
One Electron Energy	-6651.71611346	Eh
Two Electron Energy	2792.70673534	Eh
Potential Energy	-3310.83435711	Eh
Kinetic Energy	1652.72181515	Eh
Virial Ratio	2.00326173
Dispersion correction	-0.023356982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.67319	-15.08821	-0.41502
y	-9.86201	8.25430	-1.60771
z	10.48667	-8.67126	1.81541
μ [Debye]			6.25338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11254196	Eh
CPCM Dielectric	-0.03034639	Eh
Nuclear Repulsion	2200.89683615	Eh
Dispersion correction	-0.023356982	Eh

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