Propetamphos_CONF10_water

Title:	Propetamphos_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394694
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_CONF10_water
S	-2.629729	-0.127831	1.897823
P	-2.356357	-0.148877	-0.007790
O	-0.796322	0.027805	-0.479829
O	3.706048	0.446231	-0.449123
O	-2.685806	-1.504723	-0.795296
O	3.148356	-1.541205	0.416462
N	-3.160850	1.018777	-0.829834
C	5.118519	0.208696	-0.264927
C	-3.418276	2.349797	-0.290381
C	0.323777	-0.649553	-0.089514
C	5.522327	0.566913	1.151748
C	5.825933	1.059706	-1.297106
C	-2.203293	3.256953	-0.258030
C	1.468751	0.015413	-0.317299
C	2.823279	-0.473457	-0.062244
C	0.147742	-2.012490	0.473075
C	-3.930139	-2.178486	-0.589977
H	5.332310	-0.844779	-0.457957
H	-3.833510	2.235223	0.710402
H	-4.203746	2.790961	-0.902996
H	-3.059602	0.985880	-1.838546
H	5.320805	1.618437	1.362589
H	6.591952	0.399266	1.279399
H	5.004140	-0.039910	1.894190
H	5.528120	0.790708	-2.310899
H	6.902185	0.908895	-1.217581
H	5.625566	2.121654	-1.146060
H	-2.486150	4.251137	0.089727
H	-1.437497	2.874833	0.418675
H	-1.760291	3.363233	-1.248986
H	1.397908	1.007442	-0.745919
H	-0.310589	-2.671516	-0.265505
H	-0.506748	-1.990766	1.345819
H	1.094820	-2.442882	0.771509
H	-3.832242	-3.163798	-1.038558
H	-4.149650	-2.291280	0.472251
H	-4.747599	-1.643482	-1.072811

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	1.925237
P2	O3	1.639435
P2	O5	1.602192
P2	N7	1.639018
O3	C10	1.365936
O4	C15	1.332210
O4	C8	1.444100
O5	C17	1.429852
O6	C15	1.214463
N7	H21	1.014314
N7	C9	1.459072
C8	H18	1.092143
C8	C11	1.516030
C8	C12	1.513290
C9	C13	1.516629
C9	H20	1.089443
C9	H19	1.089547
C10	C14	1.343515
C10	C16	1.484955
C11	H23	1.090183
C11	H22	1.091223
C11	H24	1.089941
C12	H26	1.089673
C12	H27	1.091190
C12	H25	1.090334
C13	H28	1.090571
C13	H29	1.091049
C13	H30	1.090660
C14	C15	1.462461
C14	H31	1.082984
C16	H32	1.090818
C16	H34	1.082246
C16	H33	1.091105
C17	H35	1.087037
C17	H37	1.089770
C17	H36	1.090521

Solvation input


CPCM Dielectric	-0.02912390Eh
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	-1488.52091944	Eh
Nuclear Repulsion	1575.81659038	Eh
Electronic Energy	-3064.33750982	Eh
One Electron Energy	-5177.33678870	Eh
Two Electron Energy	2112.99927889	Eh
Potential Energy	-2972.26197985	Eh
Kinetic Energy	1483.74106041	Eh
Virial Ratio	2.00322149
Dispersion correction	-0.016033106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.58057	-14.63364	-1.05306
y	7.94946	-7.11603	0.83343
z	-4.08655	2.08563	-2.00092
μ [Debye]			6.12527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52091944	Eh
Final Single Point Energy	-1488.53695254
CPCM Dielectric	-0.0291239	Eh
Nuclear Repulsion	1575.81659038	Eh
Dispersion correction	-0.016033106	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License