Propetamphos_CONF315_water

Title:	Propetamphos_CONF315_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394579
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_CONF315_water
S	-2.229081	0.369367	1.978110
P	-2.293237	-0.222849	0.148671
O	-1.022055	-1.163230	-0.318491
O	3.053852	-0.213385	0.082740
O	-3.440264	-1.282126	-0.209771
O	2.464273	1.943441	0.173793
N	-2.429265	0.933708	-0.992009
C	4.468029	0.090854	0.121779
C	-2.709601	2.346734	-0.774158
C	0.307866	-0.892014	-0.278298
C	4.963638	0.435043	-1.268087
C	5.144556	-1.140038	0.684500
C	-1.671945	3.238893	-1.424595
C	0.770923	0.340943	-0.005591
C	2.164576	0.767141	0.082909
C	1.093135	-2.125707	-0.582936
C	-3.574557	-2.504562	0.521425
H	4.630802	0.933309	0.797035
H	-2.738758	2.524049	0.299625
H	-3.703469	2.582873	-1.159412
H	-2.386794	0.638591	-1.960671
H	4.473243	1.319265	-1.674341
H	4.806646	-0.396578	-1.956849
H	6.033717	0.640436	-1.231349
H	4.997519	-2.008061	0.039749
H	4.775352	-1.380717	1.681633
H	6.216554	-0.960868	0.762856
H	-1.623747	3.073170	-2.501825
H	-1.928053	4.286220	-1.262715
H	-0.679174	3.064428	-1.008383
H	0.077856	1.152934	0.165816
H	1.879905	-1.937452	-1.308654
H	0.437853	-2.896775	-0.982638
H	1.561528	-2.521625	0.318929
H	-4.529611	-2.938628	0.237201
H	-2.776490	-3.202894	0.269608
H	-3.572393	-2.324645	1.597159

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	1.923976
P2	N7	1.630116
P2	O3	1.648775
P2	O5	1.601942
O3	C10	1.357889
O4	C15	1.323723
O4	C8	1.447060
O5	C17	1.430745
O6	C15	1.217276
N7	C9	1.456945
N7	H21	1.013511
C8	H18	1.091877
C8	C11	1.515197
C8	C12	1.513089
C9	H19	1.088715
C9	C13	1.515172
C9	H20	1.091767
C10	C16	1.493804
C10	C14	1.344981
C11	H24	1.090232
C11	H22	1.089669
C11	H23	1.091161
C12	H25	1.091232
C12	H27	1.089689
C12	H26	1.090189
C13	H30	1.090534
C13	H28	1.090968
C13	H29	1.090271
C14	C15	1.460050
C14	H31	1.081227
C16	H32	1.086791
C16	H33	1.087981
C16	H34	1.090644
C17	H35	1.086888
C17	H36	1.089950
C17	H37	1.090678

Solvation input


CPCM Dielectric	-0.03366782Eh
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	-1488.51874138	Eh
Nuclear Repulsion	1612.30978177	Eh
Electronic Energy	-3100.82852315	Eh
One Electron Energy	-5250.12377013	Eh
Two Electron Energy	2149.29524698	Eh
Potential Energy	-2972.25186562	Eh
Kinetic Energy	1483.73312424	Eh
Virial Ratio	2.00322539
Dispersion correction	-0.017261532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.84264	-17.78872	0.05392
y	-0.97001	-0.94502	-1.91503
z	-8.89231	6.91938	-1.97293
μ [Debye]			6.99005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51874138	Eh
Final Single Point Energy	-1488.53600291
CPCM Dielectric	-0.03366782	Eh
Nuclear Repulsion	1612.30978177	Eh
Dispersion correction	-0.017261532	Eh

Report data

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