Propetamphos_CONF5_water

Title:	Propetamphos_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394526
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_CONF5_water
S	-1.404545	2.018910	0.519721
P	-1.995337	0.211986	0.237294
O	-1.175350	-0.616065	-0.921381
O	3.123133	-0.484428	0.817596
O	-1.789703	-0.826061	1.440324
O	3.121574	-0.571143	-1.419320
N	-3.568412	0.051396	-0.202236
C	4.567972	-0.488131	0.884421
C	-4.246216	1.002133	-1.081279
C	0.162728	-0.706165	-1.151489
C	4.922205	-1.046913	2.245148
C	5.105463	0.914444	0.679583
C	-3.852611	0.895261	-2.542254
C	1.066299	-0.485780	-0.183016
C	2.517629	-0.523531	-0.367200
C	0.396682	-1.093538	-2.567543
C	-2.274136	-0.509028	2.749569
H	4.957359	-1.151951	0.109618
H	-4.050403	2.006139	-0.706630
H	-5.315823	0.830380	-0.965832
H	-3.885900	-0.906975	-0.309883
H	4.539405	-0.416918	3.049509
H	6.006053	-1.095704	2.347082
H	4.531826	-2.056072	2.378173
H	4.724119	1.596673	1.440804
H	4.853962	1.314811	-0.302077
H	6.192881	0.900239	0.759273
H	-2.804794	1.156073	-2.697273
H	-4.013096	-0.113782	-2.924206
H	-4.455026	1.578133	-3.142429
H	0.737725	-0.264086	0.822901
H	0.166271	-0.252088	-3.225160
H	-0.277083	-1.907157	-2.839476
H	1.414778	-1.409448	-2.757072
H	-3.363343	-0.491025	2.771674
H	-1.915871	-1.291139	3.413419
H	-1.888940	0.452782	3.089071

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	1.921919
P2	N7	1.641201
P2	O5	1.602220
P2	O3	1.643343
O3	C10	1.360706
O4	C8	1.446388
O4	C15	1.331129
O5	C17	1.431540
O6	C15	1.214073
N7	H21	1.015313
N7	C9	1.461518
C8	H18	1.092062
C8	C11	1.513042
C8	C12	1.515939
C9	H20	1.089443
C9	C13	1.516837
C9	H19	1.089373
C10	C14	1.342740
C10	C16	1.486607
C11	H23	1.089724
C11	H24	1.090180
C11	H22	1.091067
C12	H27	1.090427
C12	H26	1.089588
C12	H25	1.091017
C13	H28	1.090859
C13	H30	1.090609
C13	H29	1.090784
C14	H31	1.081193
C14	C15	1.463457
C16	H34	1.082700
C16	H32	1.092514
C16	H33	1.090817
C17	H36	1.086622
C17	H35	1.089580
C17	H37	1.090283

Solvation input


CPCM Dielectric	-0.03120436Eh
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	-1488.52233529	Eh
Nuclear Repulsion	1601.24618723	Eh
Electronic Energy	-3089.76852252	Eh
One Electron Energy	-5228.48029070	Eh
Two Electron Energy	2138.71176818	Eh
Potential Energy	-2972.25828716	Eh
Kinetic Energy	1483.73595188	Eh
Virial Ratio	2.00322590
Dispersion correction	-0.016288651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.47685	-9.32574	-1.84889
y	-2.09355	0.77161	-1.32194
z	-0.20105	0.85834	0.65729
μ [Debye]			6.01389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52233529	Eh
Final Single Point Energy	-1488.53862394
CPCM Dielectric	-0.03120436	Eh
Nuclear Repulsion	1601.24618723	Eh
Dispersion correction	-0.016288651	Eh

Report data

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