Propetamphos_CONF294_water

Title:	Propetamphos_CONF294_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394592
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_CONF294_water
S	-3.013857	-1.512783	1.729517
P	-2.395089	-0.209669	0.455561
O	-0.812017	0.188405	0.502432
O	3.652679	0.696449	-0.036552
O	-2.474401	-0.643945	-1.087236
O	3.136050	-1.480291	-0.092750
N	-3.131111	1.249509	0.605073
C	5.063323	0.427123	-0.206396
C	-2.648329	2.511376	0.035705
C	0.313503	-0.546048	0.269864
C	5.794766	1.616748	0.376892
C	5.382210	0.218203	-1.673553
C	-2.449529	2.483017	-1.466483
C	1.434967	0.190473	0.192001
C	2.792299	-0.319384	0.006000
C	0.169321	-2.019555	0.169080
C	-3.694910	-1.168054	-1.618076
H	5.323328	-0.468331	0.361991
H	-1.726536	2.833154	0.526829
H	-3.406835	3.253408	0.279806
H	-3.612078	1.359220	1.487089
H	5.558925	2.536892	-0.160098
H	6.869376	1.453100	0.300458
H	5.555589	1.758230	1.431214
H	4.862412	-0.643758	-2.091106
H	6.452215	0.044577	-1.790862
H	5.120308	1.099247	-2.261567
H	-1.612564	1.855929	-1.770776
H	-3.346397	2.140133	-1.982792
H	-2.232402	3.493828	-1.811092
H	1.338086	1.265215	0.286567
H	-0.285890	-2.417488	1.076656
H	1.127410	-2.500628	0.021975
H	-0.478245	-2.291766	-0.665173
H	-4.020767	-2.046040	-1.057926
H	-4.486909	-0.417509	-1.607098
H	-3.491757	-1.457254	-2.647017

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	1.924563
P2	N7	1.641122
P2	O3	1.633027
P2	O5	1.604714
O3	C10	1.363930
O4	C8	1.446133
O4	C15	1.331909
O5	C17	1.430428
O6	C15	1.214752
N7	C9	1.466140
N7	H21	1.010603
C8	C12	1.515878
C8	C11	1.513420
C8	H18	1.092018
C9	H20	1.088820
C9	H19	1.092907
C9	C13	1.515551
C10	C14	1.343952
C10	C16	1.483971
C11	H23	1.089683
C11	H24	1.090329
C11	H22	1.091166
C12	H27	1.091142
C12	H25	1.089733
C12	H26	1.090329
C13	H30	1.089788
C13	H29	1.090191
C13	H28	1.089194
C14	C15	1.461814
C14	H31	1.083235
C16	H32	1.090533
C16	H33	1.082130
C16	H34	1.090605
C17	H35	1.091243
C17	H37	1.087946
C17	H36	1.091192

Solvation input


CPCM Dielectric	-0.02793382Eh
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	-1488.51973223	Eh
Nuclear Repulsion	1583.23749986	Eh
Electronic Energy	-3071.75723208	Eh
One Electron Energy	-5191.93460815	Eh
Two Electron Energy	2120.17737607	Eh
Potential Energy	-2972.25331086	Eh
Kinetic Energy	1483.73357863	Eh
Virial Ratio	2.00322575
Dispersion correction	-0.016628988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.86992	-15.55194	-0.68202
y	10.75677	-8.64450	2.11227
z	-12.26297	11.10035	-1.16262
μ [Debye]			6.36898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51973223	Eh
Final Single Point Energy	-1488.53636122
CPCM Dielectric	-0.02793382	Eh
Nuclear Repulsion	1583.23749986	Eh
Dispersion correction	-0.016628988	Eh

Report data

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