Propetamphos_CONF307_water

Title:	Propetamphos_CONF307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394585
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_CONF307_water
S	-1.478158	1.433138	1.371951
P	-2.160273	0.006227	0.273889
O	-1.091878	-1.162870	-0.138911
O	3.263987	-0.023263	0.731074
O	-3.250590	-0.940481	0.973294
O	2.954109	-0.356642	-1.460739
N	-2.800236	0.456458	-1.164424
C	4.669319	0.272315	0.549534
C	-3.539649	1.692816	-1.395985
C	0.132262	-0.926098	-0.722051
C	5.462355	-1.017111	0.477297
C	5.076592	1.137445	1.721833
C	-3.338093	2.182096	-2.814869
C	1.143184	-0.600869	0.092308
C	2.520816	-0.330199	-0.327919
C	0.112168	-1.130436	-2.191610
C	-3.009396	-1.528632	2.254387
H	4.793817	0.839341	-0.375228
H	-3.181512	2.438101	-0.687053
H	-4.604004	1.547787	-1.195791
H	-3.038321	-0.299905	-1.796793
H	6.522357	-0.785289	0.370676
H	5.174622	-1.631806	-0.375177
H	5.337872	-1.605914	1.387293
H	6.123266	1.420386	1.613778
H	4.969593	0.608867	2.670122
H	4.489131	2.054885	1.766109
H	-2.287466	2.391837	-3.015504
H	-3.684632	1.446085	-3.541954
H	-3.905207	3.098486	-2.977821
H	0.939657	-0.521644	1.152094
H	-0.395941	-2.067722	-2.423722
H	1.103637	-1.154613	-2.626674
H	-0.457666	-0.330589	-2.670936
H	-2.676766	-0.781795	2.976801
H	-3.952416	-1.952674	2.591151
H	-2.265058	-2.322990	2.188834

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	1.925382
P2	N7	1.637377
P2	O5	1.604436
P2	O3	1.636661
O3	C10	1.376456
O4	C8	1.447509
O4	C15	1.329654
O5	C17	1.430138
O6	C15	1.213146
N7	C9	1.459086
N7	H21	1.014229
C8	H18	1.091880
C8	C12	1.512814
C8	C11	1.515501
C9	H19	1.089172
C9	H20	1.092686
C9	C13	1.514349
C10	C14	1.338252
C10	C16	1.483833
C11	H22	1.090281
C11	H24	1.090998
C11	H23	1.089657
C12	H25	1.089614
C12	H26	1.090915
C12	H27	1.090306
C13	H28	1.089983
C13	H30	1.089928
C13	H29	1.091079
C14	H31	1.082056
C14	C15	1.465511
C16	H32	1.091126
C16	H33	1.082994
C16	H34	1.092803
C17	H35	1.091004
C17	H36	1.087432
C17	H37	1.090569

Solvation input


CPCM Dielectric	-0.02994423Eh
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	-1488.52006115	Eh
Nuclear Repulsion	1588.48132393	Eh
Electronic Energy	-3077.00138508	Eh
One Electron Energy	-5202.79146386	Eh
Two Electron Energy	2125.79007878	Eh
Potential Energy	-2972.26079394	Eh
Kinetic Energy	1483.74073279	Eh
Virial Ratio	2.00322113
Dispersion correction	-0.015941862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.66164	-11.68402	-1.02237
y	1.38352	-2.28234	-0.89882
z	-5.23911	4.74389	-0.49522
μ [Debye]			3.68199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52006115	Eh
Final Single Point Energy	-1488.53600301
CPCM Dielectric	-0.02994423	Eh
Nuclear Repulsion	1588.48132393	Eh
Dispersion correction	-0.015941862	Eh

Report data

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