Propetamphos_CONF320_water

Title:	Propetamphos_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394576
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_CONF320_water
S	-1.290789	1.123549	1.481610
P	-1.978940	0.122837	-0.013449
O	-0.889949	-0.216389	-1.187852
O	3.376321	0.178774	0.430457
O	-2.455067	-1.378687	0.291504
O	3.078372	-1.853253	-0.462898
N	-3.229321	0.818088	-0.808992
C	4.753789	-0.089075	0.775969
C	-3.400954	2.253450	-0.998790
C	0.289281	-0.902956	-0.986033
C	5.076457	0.819709	1.942495
C	5.643927	0.168080	-0.424053
C	-4.868278	2.627978	-1.006359
C	1.311164	-0.224726	-0.451426
C	2.653661	-0.751094	-0.186155
C	0.225090	-2.303950	-1.469387
C	-3.329251	-1.652706	1.389578
H	4.845904	-1.130269	1.092376
H	-2.924695	2.576671	-1.927470
H	-2.888879	2.764572	-0.184589
H	-3.674976	0.244388	-1.516708
H	4.978841	1.871505	1.669041
H	6.104591	0.652147	2.261720
H	4.427975	0.621123	2.796126
H	6.683445	-0.015003	-0.151428
H	5.563004	1.203871	-0.757283
H	5.404282	-0.484997	-1.262853
H	-5.406174	2.115727	-1.805608
H	-5.344741	2.375966	-0.058874
H	-4.979448	3.700125	-1.167576
H	1.147403	0.808648	-0.176999
H	-0.101806	-2.320022	-2.510781
H	-0.513083	-2.866715	-0.895423
H	1.178123	-2.813239	-1.397372
H	-3.327417	-2.730164	1.533279
H	-2.980463	-1.171384	2.304035
H	-4.344225	-1.320505	1.172394

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	1.926182
P2	N7	1.636984
P2	O5	1.604452
P2	O3	1.637131
O3	C10	1.379380
O4	C8	1.445178
O4	C15	1.329324
O5	C17	1.430053
O6	C15	1.213145
N7	C9	1.457994
N7	H21	1.014200
C8	H18	1.092101
C8	C12	1.516089
C8	C11	1.513534
C9	H20	1.089215
C9	C13	1.514387
C9	H19	1.092585
C10	C16	1.483420
C10	C14	1.337926
C11	H22	1.091137
C11	H23	1.089514
C11	H24	1.090253
C12	H25	1.090157
C12	H26	1.091079
C12	H27	1.089736
C13	H30	1.089885
C13	H28	1.091115
C13	H29	1.090071
C14	C15	1.466196
C14	H31	1.081661
C16	H32	1.091614
C16	H34	1.082974
C16	H33	1.091347
C17	H35	1.087000
C17	H37	1.089816
C17	H36	1.090667

Solvation input


CPCM Dielectric	-0.02954261Eh
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	-1488.52002975	Eh
Nuclear Repulsion	1581.83891620	Eh
Electronic Energy	-3070.35894596	Eh
One Electron Energy	-5189.73180255	Eh
Two Electron Energy	2119.37285659	Eh
Potential Energy	-2972.26390775	Eh
Kinetic Energy	1483.74387800	Eh
Virial Ratio	2.00321899
Dispersion correction	-0.015501722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05721	-6.79524	-1.73803
y	3.48949	-3.41726	0.07224
z	-1.15779	0.33292	-0.82487
μ [Debye]			4.89346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52002975	Eh
Final Single Point Energy	-1488.53553147
CPCM Dielectric	-0.02954261	Eh
Nuclear Repulsion	1581.8389162	Eh
Dispersion correction	-0.015501722	Eh

Report data

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