Propetamphos_CONF411_water

Title:	Propetamphos_CONF411_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394544
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_CONF411_water
S	-2.320408	-1.831778	-1.521691
P	-2.121734	-0.317416	-0.345894
O	-1.169451	-0.531430	0.961221
O	3.199867	0.684878	0.266069
O	-1.359033	0.940267	-0.989116
O	3.072055	-1.484324	0.805930
N	-3.532159	0.218387	0.296351
C	4.637278	0.636412	0.108730
C	-3.663942	1.111914	1.450817
C	0.125586	-1.006281	0.905872
C	5.129390	2.051803	0.317526
C	4.991225	0.100536	-1.264218
C	-2.955589	2.442105	1.293690
C	1.098682	-0.121849	0.657503
C	2.534570	-0.417745	0.595432
C	0.202145	-2.456414	1.202834
C	-1.794989	1.476511	-2.240104
H	5.057119	-0.009948	0.882198
H	-3.328847	0.618511	2.366744
H	-4.732004	1.288686	1.566058
H	-4.288613	-0.444853	0.200666
H	6.214534	2.076284	0.221514
H	4.876407	2.422904	1.311046
H	4.713845	2.734467	-0.425493
H	6.074878	0.100353	-1.384408
H	4.568041	0.727528	-2.050692
H	4.645407	-0.922137	-1.413228
H	-3.245105	2.943754	0.369773
H	-3.232602	3.089374	2.125857
H	-1.870345	2.346290	1.311055
H	0.824159	0.911262	0.490723
H	-0.363633	-3.013282	0.452671
H	-0.266549	-2.656587	2.168551
H	1.218050	-2.830411	1.225487
H	-1.094295	2.264594	-2.506392
H	-1.786320	0.713024	-3.019351
H	-2.796982	1.900726	-2.161817

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	1.927502
P2	O5	1.605370
P2	O3	1.631317
P2	N7	1.639775
O3	C10	1.380459
O4	C8	1.446809
O4	C15	1.329239
O5	C17	1.429191
O6	C15	1.212761
N7	C9	1.465793
N7	H21	1.010577
C8	C12	1.515727
C8	C11	1.512978
C8	H18	1.091925
C9	C13	1.515210
C9	H20	1.088708
C9	H19	1.093004
C10	C16	1.482206
C10	C14	1.338216
C11	H23	1.090320
C11	H24	1.091231
C11	H22	1.089658
C12	H26	1.091213
C12	H27	1.089795
C12	H25	1.090298
C13	H29	1.090044
C13	H30	1.089604
C13	H28	1.090456
C14	C15	1.467372
C14	H31	1.081895
C16	H33	1.091949
C16	H34	1.082797
C16	H32	1.092223
C17	H35	1.087638
C17	H37	1.090907
C17	H36	1.090969

Solvation input


CPCM Dielectric	-0.02831705Eh
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	-1488.51986499	Eh
Nuclear Repulsion	1606.07627376	Eh
Electronic Energy	-3094.59613876	Eh
One Electron Energy	-5237.95164672	Eh
Two Electron Energy	2143.35550796	Eh
Potential Energy	-2972.25167057	Eh
Kinetic Energy	1483.73180557	Eh
Virial Ratio	2.00322704
Dispersion correction	-0.016786191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.15397	-13.08097	-0.92700
y	14.44477	-12.13478	2.30998
z	2.02776	-1.46779	0.55997
μ [Debye]			6.48478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51986499	Eh
Final Single Point Energy	-1488.53665119
CPCM Dielectric	-0.02831705	Eh
Nuclear Repulsion	1606.07627376	Eh
Dispersion correction	-0.016786191	Eh

Report data

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