Phoxim_CONF54_water

Title:	Phoxim_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395802
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Phoxim_CONF54_water
S	-1.971990	0.665715	2.074984
P	-1.879214	0.391846	0.186008
O	-3.022198	-0.464236	-0.503926
O	-1.760108	1.660497	-0.756512
O	-0.588596	-0.479749	-0.357461
N	0.615603	0.059230	-0.012813
N	1.148173	-2.851535	-1.718309
C	-3.716926	-1.535219	0.177361
C	-2.386443	2.923409	-0.434571
C	2.978737	-0.258695	-0.153661
C	-2.858078	-2.761589	0.356586
C	-3.889147	2.860946	-0.537938
C	3.251809	0.909113	0.563034
C	4.033226	-1.044732	-0.614032
C	1.592379	-0.657455	-0.415602
C	4.560747	1.276152	0.812741
C	5.344086	-0.670157	-0.358941
C	5.611042	0.488178	0.353780
C	1.340785	-1.875786	-1.138975
H	-4.087301	-1.166834	1.135423
H	-4.575326	-1.748241	-0.455985
H	-2.068846	3.234714	0.561910
H	-1.971512	3.624237	-1.155876
H	-3.474042	-3.559123	0.773069
H	-2.452760	-3.112510	-0.592138
H	-2.033123	-2.592113	1.049281
H	-4.210233	2.511984	-1.519022
H	-4.328329	2.217484	0.225256
H	-4.291764	3.863223	-0.390164
H	2.445057	1.530246	0.927180
H	3.847239	-1.953974	-1.171590
H	4.763789	2.181320	1.368863
H	6.155123	-1.287970	-0.719541
H	6.633755	0.779744	0.552274

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	1.910979
P2	O4	1.584931
P2	O3	1.585969
P2	O5	1.649464
O3	C8	1.446998
O4	C9	1.445990
O5	N6	1.363589
N6	C15	1.276702
N7	C19	1.151005
C8	C11	1.507888
C8	H21	1.087822
C8	H20	1.091223
C9	H23	1.087938
C9	C12	1.507550
C9	H22	1.091216
C10	C13	1.397138
C10	C14	1.393464
C10	C15	1.466155
C11	H24	1.090381
C11	H26	1.090458
C11	H25	1.089727
C12	H29	1.090182
C12	H27	1.089677
C12	H28	1.090591
C13	C16	1.382169
C13	H30	1.081322
C14	C17	1.386987
C14	H31	1.082674
C15	C19	1.439062
C16	H32	1.081585
C16	C18	1.390923
C17	H33	1.081437
C17	C18	1.385993
C18	H34	1.081828

Solvation input


CPCM Dielectric	-0.02449581Eh
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	-1541.15207613	Eh
Nuclear Repulsion	1719.30526134	Eh
Electronic Energy	-3260.45733748	Eh
One Electron Energy	-5531.89285771	Eh
Two Electron Energy	2271.43552023	Eh
Potential Energy	-3077.43948817	Eh
Kinetic Energy	1536.28741203	Eh
Virial Ratio	2.00316651
Dispersion correction	-0.014791667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.30314	7.57530	0.27216
y	3.59237	-2.43711	1.15527
z	0.02503	0.01271	0.03774
μ [Debye]			3.01836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.15207613	Eh
Final Single Point Energy	-1541.1668678
CPCM Dielectric	-0.02449581	Eh
Nuclear Repulsion	1719.30526134	Eh
Dispersion correction	-0.014791667	Eh

Report data

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