Propetamphos_CONF30_water

Title:	Propetamphos_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394589
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_CONF30_water
S	-2.789266	-0.911123	2.102616
P	-2.407683	-0.161561	0.370117
O	-0.843802	0.222162	0.075001
O	3.634313	0.641253	-0.367363
O	-2.645687	-1.105256	-0.904290
O	3.127696	-1.509854	-0.007654
N	-3.199473	1.236025	0.068170
C	5.048416	0.356971	-0.449665
C	-3.024789	2.048931	-1.132208
C	0.288869	-0.535293	0.084328
C	5.649886	0.305105	0.941430
C	5.652112	1.455399	-1.298176
C	-2.099178	3.232641	-0.926124
C	1.416670	0.175143	-0.090847
C	2.777437	-0.354428	-0.141243
C	0.147682	-2.002033	0.263873
C	-3.853080	-1.862811	-1.024481
H	5.189395	-0.602875	-0.951017
H	-4.009006	2.397013	-1.447231
H	-2.657326	1.413106	-1.936940
H	-3.524393	1.734322	0.885894
H	5.532664	1.260582	1.455263
H	6.716749	0.092795	0.868997
H	5.201232	-0.475176	1.555865
H	5.525092	2.435363	-0.835520
H	5.210095	1.482063	-2.294537
H	6.720680	1.277561	-1.415075
H	-2.459155	3.876814	-0.122580
H	-1.086611	2.915359	-0.678284
H	-2.050617	3.833144	-1.834534
H	1.321214	1.246981	-0.216035
H	1.112808	-2.486956	0.328633
H	-0.397886	-2.439799	-0.572984
H	-0.412488	-2.226387	1.172472
H	-4.690479	-1.221330	-1.298862
H	-3.689165	-2.595722	-1.810109
H	-4.086888	-2.384040	-0.095215

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	1.925877
P2	N7	1.634427
P2	O3	1.637089
P2	O5	1.603533
O3	C10	1.362633
O4	C8	1.444741
O4	C15	1.332947
O5	C17	1.430431
O6	C15	1.214717
N7	H21	1.011210
N7	C9	1.460218
C8	C11	1.516444
C8	C12	1.513593
C8	H18	1.092032
C9	C13	1.516706
C9	H20	1.089448
C9	H19	1.090451
C10	C16	1.484418
C10	C14	1.344374
C11	H22	1.091193
C11	H24	1.089798
C11	H23	1.090192
C12	H27	1.089555
C12	H25	1.091107
C12	H26	1.090333
C13	H28	1.090974
C13	H29	1.089672
C13	H30	1.090032
C14	C15	1.461052
C14	H31	1.083338
C16	H33	1.090694
C16	H32	1.082041
C16	H34	1.090723
C17	H37	1.090817
C17	H36	1.086848
C17	H35	1.089963

Solvation input


CPCM Dielectric	-0.02843773Eh
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	-1488.52167311	Eh
Nuclear Repulsion	1575.02474832	Eh
Electronic Energy	-3063.54642143	Eh
One Electron Energy	-5175.52898906	Eh
Two Electron Energy	2111.98256763	Eh
Potential Energy	-2972.26219468	Eh
Kinetic Energy	1483.74052157	Eh
Virial Ratio	2.00322236
Dispersion correction	-0.016198111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.81365	-15.83080	-1.01715
y	9.18749	-7.68077	1.50672
z	-9.45667	7.72800	-1.72867
μ [Debye]			6.37637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52167311	Eh
Final Single Point Energy	-1488.53787122
CPCM Dielectric	-0.02843773	Eh
Nuclear Repulsion	1575.02474832	Eh
Dispersion correction	-0.016198111	Eh

Report data

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