Propetamphos_CONF233_water

Title:	Propetamphos_CONF233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394622
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_CONF233_water
S	-1.824118	0.425404	2.355428
P	-2.138116	0.147918	0.479854
O	-1.031927	-0.806501	-0.277981
O	3.138480	-0.346027	-0.185879
O	-3.425484	-0.722923	0.088422
O	2.821114	1.829518	0.231274
N	-2.244166	1.500774	-0.423066
C	4.578188	-0.207314	-0.226944
C	-2.493647	1.543093	-1.861234
C	0.318671	-0.682279	-0.340982
C	5.082844	-1.365120	-1.060825
C	5.142881	-0.217686	1.179458
C	-3.938579	1.843818	-2.208640
C	0.940160	0.453842	0.021412
C	2.377144	0.714464	0.027612
C	0.923040	-1.944023	-0.864226
C	-3.618855	-2.039642	0.613561
H	4.829437	0.732606	-0.722988
H	-2.187531	0.593598	-2.299566
H	-1.837931	2.300714	-2.292112
H	-2.390751	2.363369	0.083191
H	4.665844	-1.345442	-2.068126
H	4.839476	-2.325062	-0.602258
H	6.167216	-1.303785	-1.150120
H	6.228985	-0.133771	1.134460
H	4.900662	-1.149515	1.693076
H	4.774193	0.614135	1.778755
H	-4.057547	1.912660	-3.290682
H	-4.607933	1.064126	-1.844750
H	-4.256646	2.794526	-1.778541
H	0.359461	1.306641	0.344271
H	0.150908	-2.570356	-1.306595
H	1.390426	-2.513330	-0.059373
H	1.680567	-1.752647	-1.619170
H	-4.650532	-2.314984	0.407578
H	-2.954282	-2.756506	0.129988
H	-3.454496	-2.064431	1.691717

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	1.921815
P2	O3	1.645869
P2	O5	1.602779
P2	N7	1.629948
O3	C10	1.357761
O4	C8	1.446958
O4	C15	1.322820
O5	C17	1.430703
O6	C15	1.217347
N7	H21	1.010868
N7	C9	1.460260
C8	C12	1.515570
C8	H18	1.092078
C8	C11	1.513456
C9	H19	1.089671
C9	H20	1.090692
C9	C13	1.516231
C10	C16	1.493668
C10	C14	1.344749
C11	H24	1.089770
C11	H22	1.090381
C11	H23	1.091330
C12	H27	1.089502
C12	H25	1.090270
C12	H26	1.091228
C13	H29	1.090124
C13	H28	1.090737
C13	H30	1.090870
C14	C15	1.460440
C14	H31	1.081071
C16	H33	1.091031
C16	H34	1.086468
C16	H32	1.088196
C17	H35	1.087474
C17	H37	1.090894
C17	H36	1.090593

Solvation input


CPCM Dielectric	-0.03377443Eh
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	-1488.52071870	Eh
Nuclear Repulsion	1606.13608276	Eh
Electronic Energy	-3094.65680146	Eh
One Electron Energy	-5237.70091351	Eh
Two Electron Energy	2143.04411205	Eh
Potential Energy	-2972.25413137	Eh
Kinetic Energy	1483.73341267	Eh
Virial Ratio	2.00322653
Dispersion correction	-0.017193902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.64425	-12.16609	-0.52184
y	-6.85724	5.15796	-1.69928
z	-12.40921	10.16638	-2.24282
μ [Debye]			7.27422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5207187	Eh
Final Single Point Energy	-1488.5379126
CPCM Dielectric	-0.03377443	Eh
Nuclear Repulsion	1606.13608276	Eh
Dispersion correction	-0.017193902	Eh

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