Propetamphos_CONF320_gas

Title:	Propetamphos_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394988
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_gas
S	-1.395871	1.463640	1.358896
P	-1.931384	0.312580	-0.075224
O	-0.840421	-0.004922	-1.240132
O	3.426216	0.184748	0.484415
O	-2.282665	-1.208705	0.319878
O	3.000693	-1.828944	-0.394258
N	-3.246714	0.821815	-0.930395
C	4.757809	-0.204698	0.851995
C	-3.655431	2.208267	-1.092687
C	0.324709	-0.711289	-1.031119
C	5.170512	0.714128	1.984871
C	5.687427	-0.103136	-0.344578
C	-5.162068	2.357244	-0.985482
C	1.328646	-0.106077	-0.390332
C	2.644658	-0.708809	-0.124603
C	0.274070	-2.068942	-1.635081
C	-3.072239	-1.465376	1.472928
H	4.740212	-1.238237	1.208175
H	-3.301836	2.602866	-2.049948
H	-3.165743	2.789359	-0.312226
H	-3.563396	0.196849	-1.659172
H	5.209778	1.754573	1.660031
H	6.161979	0.437584	2.343599
H	4.479713	0.644471	2.824697
H	6.702450	-0.370860	-0.048782
H	5.710656	0.914994	-0.735833
H	5.388342	-0.778426	-1.144398
H	-5.681552	1.779155	-1.751803
H	-5.515790	2.022118	-0.011163
H	-5.450750	3.400658	-1.112589
H	1.180904	0.904101	-0.032490
H	-0.028891	-1.996079	-2.681244
H	-0.478646	-2.672021	-1.124216
H	1.228577	-2.577223	-1.575116
H	-3.172744	-2.545207	1.552230
H	-2.592881	-1.078165	2.372410
H	-4.065102	-1.020228	1.381858

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	1.915310
P2	N7	1.649464
P2	O5	1.610532
P2	O3	1.627273
O3	C10	1.378466
O4	C8	1.435243
O4	C15	1.334234
O5	C17	1.420856
O6	C15	1.205893
N7	C9	1.454523
N7	H21	1.010933
C8	H18	1.093333
C8	C12	1.518648
C8	C11	1.515907
C9	C13	1.517775
C9	H19	1.094114
C9	H20	1.089303
C10	C14	1.335956
C10	C16	1.486794
C11	H22	1.090683
C11	H23	1.090032
C11	H24	1.089662
C12	H26	1.090967
C12	H25	1.090616
C12	H27	1.088660
C13	H29	1.089370
C13	H30	1.090049
C13	H28	1.091466
C14	H31	1.081822
C14	C15	1.471661
C16	H32	1.091582
C16	H34	1.083065
C16	H33	1.091453
C17	H36	1.090314
C17	H37	1.091892
C17	H35	1.087394

Total SCF energy

	Value	Units
Total Energy	-1488.51145765	Eh
Nuclear Repulsion	1583.21178569	Eh
Electronic Energy	-3071.72324335	Eh
One Electron Energy	-5191.76112430	Eh
Two Electron Energy	2120.03788095	Eh
Potential Energy	-2972.30818254	Eh
Kinetic Energy	1483.79672489	Eh
Virial Ratio	2.00317748
Dispersion correction	-0.015543569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94791	-6.01924	-1.07133
y	1.05379	-1.15941	-0.10562
z	-0.73317	0.25505	-0.47813
μ [Debye]			2.99406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51145765	Eh
Final Single Point Energy	-1488.52700122
Nuclear Repulsion	1583.21178569	Eh
Dispersion correction	-0.015543569	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License