Propetamphos_CONF382_gas

Title:	Propetamphos_CONF382_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394972
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_CONF382_gas
S	-1.868044	0.166585	2.328334
P	-2.111762	0.058940	0.430975
O	-1.025794	-0.867935	-0.370522
O	3.174357	-0.228974	0.080113
O	-3.434936	-0.668244	-0.112951
O	2.864510	1.478831	-1.330803
N	-2.116118	1.509303	-0.334116
C	4.584234	0.037377	0.173053
C	-2.366817	1.726903	-1.749926
C	0.328337	-0.778599	-0.129574
C	5.317627	-0.573643	-1.007533
C	5.035808	-0.544630	1.497649
C	-3.799531	2.126308	-2.059535
C	0.994540	0.216107	-0.726143
C	2.426719	0.551820	-0.697629
C	0.801099	-1.877435	0.752464
C	-3.748001	-1.992258	0.296706
H	4.740162	1.118939	0.176328
H	-2.106001	0.815431	-2.288817
H	-1.673608	2.493191	-2.104589
H	-2.153400	2.312403	0.272218
H	4.993787	-0.138179	-1.951254
H	5.163897	-1.653069	-1.048146
H	6.388707	-0.392689	-0.910987
H	6.097000	-0.345798	1.646644
H	4.892844	-1.625915	1.528245
H	4.492582	-0.103023	2.332751
H	-3.923042	2.305651	-3.127948
H	-4.495246	1.344042	-1.761265
H	-4.076368	3.043311	-1.538019
H	0.429127	0.899140	-1.345992
H	0.366435	-1.745837	1.746056
H	1.878604	-1.915732	0.841097
H	0.441228	-2.832815	0.366508
H	-3.116643	-2.722156	-0.212401
H	-3.634140	-2.109176	1.376178
H	-4.786413	-2.172383	0.028454

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	1.915974
P2	O3	1.637321
P2	O5	1.604818
P2	N7	1.639798
O3	C10	1.378299
O4	C15	1.331722
O4	C8	1.437823
O5	C17	1.420859
O6	C15	1.204956
N7	C9	1.454207
N7	H21	1.006976
C8	H18	1.092749
C8	C11	1.518221
C8	C12	1.515654
C9	H19	1.090509
C9	C13	1.519227
C9	H20	1.092484
C10	C16	1.486249
C10	C14	1.337595
C11	H24	1.090540
C11	H23	1.091074
C11	H22	1.088628
C12	H25	1.089891
C12	H26	1.091124
C12	H27	1.089728
C13	H28	1.090378
C13	H29	1.088542
C13	H30	1.090648
C14	C15	1.471276
C14	H31	1.081868
C16	H32	1.092463
C16	H33	1.081822
C16	H34	1.091430
C17	H37	1.087522
C17	H36	1.091739
C17	H35	1.091125

Total SCF energy

	Value	Units
Total Energy	-1488.51042601	Eh
Nuclear Repulsion	1607.87490618	Eh
Electronic Energy	-3096.38533218	Eh
One Electron Energy	-5240.70623024	Eh
Two Electron Energy	2144.32089805	Eh
Potential Energy	-2972.30411788	Eh
Kinetic Energy	1483.79369187	Eh
Virial Ratio	2.00317883
Dispersion correction	-0.017246617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.55794	-11.79876	-0.24081
y	-3.70971	3.02049	-0.68922
z	-6.44846	5.96064	-0.48781
μ [Debye]			2.23184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51042601	Eh
Final Single Point Energy	-1488.52767262
Nuclear Repulsion	1607.87490618	Eh
Dispersion correction	-0.017246617	Eh

Report data

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