Propetamphos_CONF379_water

Title:	Propetamphos_CONF379_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394555
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF379_water
S	-1.825115	0.161300	2.341908
P	-2.118399	0.080242	0.440164
O	-1.041337	-0.841381	-0.381518
O	3.158869	-0.216313	0.081328
O	-3.448084	-0.665915	-0.057039
O	2.848374	1.525027	-1.284253
N	-2.130912	1.533941	-0.301334
C	4.583269	0.031706	0.184864
C	-2.362075	1.753983	-1.725757
C	0.318651	-0.777351	-0.158807
C	5.307416	-0.522780	-1.025091
C	5.027234	-0.629037	1.470852
C	-3.790362	2.144525	-2.050001
C	0.980201	0.251226	-0.705844
C	2.410596	0.574311	-0.665972
C	0.792536	-1.939564	0.631233
C	-3.715083	-2.020844	0.316084
H	4.745450	1.109204	0.256136
H	-2.081310	0.852418	-2.269964
H	-1.676519	2.534671	-2.058495
H	-2.279588	2.331690	0.300710
H	4.993693	-0.046164	-1.952782
H	5.153841	-1.598982	-1.117057
H	6.377729	-0.347236	-0.913115
H	6.090842	-0.445612	1.621968
H	4.876194	-1.709247	1.439582
H	4.495673	-0.227020	2.333518
H	-3.887797	2.357054	-3.115435
H	-4.491041	1.348037	-1.799791
H	-4.084988	3.042340	-1.504819
H	0.409470	0.963897	-1.287194
H	0.404456	-1.864829	1.650070
H	1.870418	-2.026147	0.672861
H	0.385003	-2.856719	0.202655
H	-3.583576	-2.168671	1.388745
H	-4.750690	-2.222839	0.054998
H	-3.069716	-2.712292	-0.225672

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	1.925933
P2	O3	1.638479
P2	O5	1.603753
P2	N7	1.631936
O3	C10	1.379590
O4	C15	1.320400
O4	C8	1.449534
O5	C17	1.430504
O6	C15	1.215641
N7	C9	1.459738
N7	H21	1.010428
C8	H18	1.091964
C8	C11	1.515201
C8	C12	1.512432
C9	H19	1.089867
C9	C13	1.515804
C9	H20	1.090952
C10	C16	1.483061
C10	C14	1.339727
C11	H24	1.090378
C11	H23	1.090988
C11	H22	1.089126
C12	H27	1.090123
C12	H25	1.089836
C12	H26	1.091167
C13	H28	1.090785
C13	H29	1.089931
C13	H30	1.090917
C14	C15	1.466971
C14	H31	1.082405
C16	H34	1.091300
C16	H33	1.082155
C16	H32	1.092804
C17	H36	1.086945
C17	H35	1.090756
C17	H37	1.089999

Solvation input


CPCM Dielectric	-0.03053148Eh
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	-1488.52082554	Eh
Nuclear Repulsion	1607.07488666	Eh
Electronic Energy	-3095.59571219	Eh
One Electron Energy	-5239.55432045	Eh
Two Electron Energy	2143.95860826	Eh
Potential Energy	-2972.25733246	Eh
Kinetic Energy	1483.73650692	Eh
Virial Ratio	2.00322451
Dispersion correction	-0.017288323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.55909	-11.86358	-0.30449
y	-4.07878	2.91671	-1.16207
z	-6.86961	6.14614	-0.72347
μ [Debye]			3.56444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52082554	Eh
Final Single Point Energy	-1488.53811386
CPCM Dielectric	-0.03053148	Eh
Nuclear Repulsion	1607.07488666	Eh
Dispersion correction	-0.017288323	Eh

Report data

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