Propetamphos_CONF254_water

Title:	Propetamphos_CONF254_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394608
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_CONF254_water
S	-2.652262	-1.827111	-1.310166
P	-2.140333	-0.331024	-0.208381
O	-1.072698	-0.631151	0.986663
O	3.296650	0.619588	0.384514
O	-1.311985	0.826289	-0.958708
O	3.129098	-1.610027	0.503896
N	-3.370135	0.334634	0.634340
C	4.727503	0.572737	0.175389
C	-3.284597	1.566435	1.412161
C	0.205924	-1.113538	0.798231
C	5.265874	1.908383	0.639693
C	5.027858	0.308488	-1.286687
C	-3.786471	2.788897	0.668814
C	1.184765	-0.210588	0.664939
C	2.612193	-0.512633	0.513580
C	0.272217	-2.593893	0.851160
C	-1.759868	1.314833	-2.224710
H	5.150333	-0.221528	0.794245
H	-2.251950	1.713325	1.727225
H	-3.860538	1.423058	2.327029
H	-4.298620	0.026968	0.382763
H	4.864204	2.731558	0.046750
H	6.350131	1.918023	0.531295
H	5.036737	2.091203	1.689759
H	4.646576	-0.656043	-1.620566
H	6.107248	0.305200	-1.439943
H	4.602828	1.087889	-1.921010
H	-3.173117	3.009258	-0.204723
H	-4.816763	2.653042	0.337408
H	-3.760739	3.660471	1.323883
H	0.920782	0.838883	0.676144
H	-0.318514	-3.017321	0.035987
H	-0.175167	-2.945829	1.782713
H	1.284027	-2.972194	0.784031
H	-1.061567	2.091875	-2.525818
H	-1.758629	0.521241	-2.972470
H	-2.760938	1.743384	-2.157900

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	1.927246
P2	O3	1.630353
P2	N7	1.632695
P2	O5	1.608889
O3	C10	1.379521
O4	C8	1.446813
O4	C15	1.329310
O5	C17	1.428998
O6	C15	1.213078
N7	H21	1.009967
N7	C9	1.459334
C8	C12	1.515819
C8	C11	1.513067
C8	H18	1.092074
C9	H20	1.090527
C9	C13	1.516198
C9	H19	1.089588
C10	C14	1.338363
C10	C16	1.482784
C11	H23	1.089705
C11	H24	1.090214
C11	H22	1.091117
C12	H27	1.091092
C12	H25	1.089574
C12	H26	1.090221
C13	H30	1.090605
C13	H28	1.089876
C13	H29	1.090774
C14	C15	1.466864
C14	H31	1.082221
C16	H33	1.091697
C16	H34	1.082302
C16	H32	1.092136
C17	H36	1.090383
C17	H37	1.090991
C17	H35	1.087237

Solvation input


CPCM Dielectric	-0.02987706Eh
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	-1488.52159527	Eh
Nuclear Repulsion	1594.05153384	Eh
Electronic Energy	-3082.57312910	Eh
One Electron Energy	-5213.75288798	Eh
Two Electron Energy	2131.17975888	Eh
Potential Energy	-2972.26030996	Eh
Kinetic Energy	1483.73871470	Eh
Virial Ratio	2.00322353
Dispersion correction	-0.016475506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.92593	-12.61372	-0.68779
y	16.13752	-13.38198	2.75554
z	-0.21709	0.50215	0.28505
μ [Debye]			7.25519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52159527	Eh
Final Single Point Energy	-1488.53807077
CPCM Dielectric	-0.02987706	Eh
Nuclear Repulsion	1594.05153384	Eh
Dispersion correction	-0.016475506	Eh

Report data

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