Propetamphos_CONF196_water

Title:	Propetamphos_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394634
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_CONF196_water
S	-2.856291	-0.370957	1.729242
P	-2.339044	-0.186045	-0.117951
O	-1.118868	-1.178661	-0.592524
O	3.149168	0.491519	-0.732547
O	-3.405816	-0.660788	-1.213569
O	2.911661	-0.935267	0.975011
N	-1.977677	1.337549	-0.592200
C	4.547160	0.713556	-0.430523
C	-1.779040	2.471075	0.304237
C	0.114072	-1.233698	0.014021
C	4.689013	1.714858	0.698994
C	5.183764	1.204496	-1.712785
C	-0.350871	2.637632	0.784383
C	1.058650	-0.405917	-0.452268
C	2.442566	-0.339095	0.028312
C	0.197174	-2.281823	1.059819
C	-3.884024	-2.008995	-1.227178
H	5.000407	-0.238171	-0.144551
H	-2.450833	2.353778	1.152771
H	-2.104534	3.365406	-0.227267
H	-1.544145	1.432399	-1.503605
H	5.747170	1.883900	0.900084
H	4.232336	1.365874	1.624355
H	4.242138	2.673649	0.431749
H	4.747966	2.149586	-2.040229
H	5.082694	0.476380	-2.517867
H	6.248392	1.368037	-1.547459
H	-0.029379	1.780120	1.376487
H	0.339879	2.751926	-0.052137
H	-0.268495	3.528579	1.408161
H	0.798770	0.266844	-1.259966
H	-0.428792	-2.002012	1.910261
H	1.207652	-2.447955	1.411189
H	-0.201009	-3.218515	0.666554
H	-4.179594	-2.335799	-0.229285
H	-4.754686	-2.027982	-1.877207
H	-3.129968	-2.689448	-1.621910

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	1.927137
P2	N7	1.636104
P2	O3	1.642965
P2	O5	1.601175
O3	C10	1.375161
O4	C8	1.447377
O4	C15	1.329704
O5	C17	1.430570
O6	C15	1.213141
N7	C9	1.458745
N7	H21	1.013709
C8	C12	1.513434
C8	C11	1.516093
C8	H18	1.092244
C9	C13	1.515898
C9	H20	1.090078
C9	H19	1.088611
C10	C16	1.482958
C10	C14	1.339729
C11	H24	1.091053
C11	H22	1.090279
C11	H23	1.089329
C12	H27	1.089730
C12	H25	1.091025
C12	H26	1.090195
C13	H30	1.090721
C13	H28	1.090537
C13	H29	1.090855
C14	H31	1.082830
C14	C15	1.466508
C16	H33	1.082648
C16	H32	1.092419
C16	H34	1.091146
C17	H36	1.086715
C17	H37	1.089693
C17	H35	1.090850

Solvation input


CPCM Dielectric	-0.02986833Eh
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	-1488.52034309	Eh
Nuclear Repulsion	1616.77577481	Eh
Electronic Energy	-3105.29611790	Eh
One Electron Energy	-5258.86361428	Eh
Two Electron Energy	2153.56749638	Eh
Potential Energy	-2972.25926766	Eh
Kinetic Energy	1483.73892458	Eh
Virial Ratio	2.00322255
Dispersion correction	-0.017652388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.70055	-19.01254	0.68801
y	9.63876	-8.77326	0.86549
z	-2.30399	0.32922	-1.97478
μ [Debye]			5.75266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52034309	Eh
Final Single Point Energy	-1488.53799547
CPCM Dielectric	-0.02986833	Eh
Nuclear Repulsion	1616.77577481	Eh
Dispersion correction	-0.017652388	Eh

Report data

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