Propetamphos_CONF186_water

Title:	Propetamphos_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394641
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_CONF186_water
S	-1.296931	2.499507	-0.943440
P	-1.907766	0.751633	-0.418361
O	-1.160540	-0.525663	-1.118870
O	3.089620	0.131356	0.619797
O	-1.656564	0.347198	1.112973
O	3.012376	-1.653282	-0.726878
N	-3.486463	0.473575	-0.765321
C	4.482094	-0.093638	0.935373
C	-4.138531	-0.839062	-0.805010
C	0.124155	-0.964254	-1.034721
C	4.602836	-1.116183	2.047786
C	5.051157	1.251837	1.328646
C	-4.032194	-1.629087	0.482993
C	1.064200	-0.296417	-0.346013
C	2.461111	-0.707968	-0.201312
C	0.254756	-2.228528	-1.804020
C	-2.014586	1.256461	2.156505
H	4.995306	-0.453978	0.041512
H	-3.762168	-1.436186	-1.639402
H	-5.188496	-0.639638	-1.013646
H	-3.865637	1.139382	-1.424413
H	4.193792	-2.085745	1.765084
H	4.093835	-0.775639	2.950589
H	5.654741	-1.263135	2.293149
H	4.952050	1.980208	0.523556
H	6.113337	1.145051	1.547801
H	4.564420	1.649352	2.220594
H	-4.380257	-1.049982	1.338762
H	-4.660414	-2.516170	0.402668
H	-3.018756	-1.973165	0.684172
H	0.810915	0.625037	0.159972
H	0.001981	-2.049381	-2.850731
H	-0.456095	-2.964398	-1.423403
H	1.250379	-2.648707	-1.756362
H	-3.091629	1.419211	2.186077
H	-1.697008	0.800981	3.089981
H	-1.508679	2.214043	2.033417

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	1.924550
P2	O5	1.603638
P2	N7	1.640116
P2	O3	1.637237
O3	C10	1.360105
O4	C8	1.445405
O4	C15	1.331806
O5	C17	1.429650
O6	C15	1.213973
N7	H21	1.010680
N7	C9	1.466214
C8	H18	1.091888
C8	C12	1.512878
C8	C11	1.515797
C9	C13	1.514727
C9	H20	1.088910
C9	H19	1.092893
C10	C16	1.485687
C10	C14	1.343134
C11	H24	1.090093
C11	H23	1.090920
C11	H22	1.089627
C12	H26	1.089797
C12	H27	1.091101
C12	H25	1.090191
C13	H30	1.088999
C13	H28	1.090344
C13	H29	1.089967
C14	H31	1.081319
C14	C15	1.463446
C16	H32	1.091601
C16	H34	1.081706
C16	H33	1.091642
C17	H37	1.089980
C17	H36	1.086138
C17	H35	1.089671

Solvation input


CPCM Dielectric	-0.02973811Eh
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	-1488.52149017	Eh
Nuclear Repulsion	1609.57619942	Eh
Electronic Energy	-3098.09768959	Eh
One Electron Energy	-5244.92095123	Eh
Two Electron Energy	2146.82326165	Eh
Potential Energy	-2972.26602908	Eh
Kinetic Energy	1483.74453891	Eh
Virial Ratio	2.00321952
Dispersion correction	-0.016775098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.30876	-8.17273	-1.86397
y	-9.70035	9.00326	-0.69709
z	11.55969	-10.50060	1.05909
μ [Debye]			5.73004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52149017	Eh
Final Single Point Energy	-1488.53826527
CPCM Dielectric	-0.02973811	Eh
Nuclear Repulsion	1609.57619942	Eh
Dispersion correction	-0.016775098	Eh

Report data

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