Propetamphos_CONF57_gas

Title:	Propetamphos_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394947
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_CONF57_gas
S	-1.209340	2.492465	-0.892657
P	-1.798968	0.726528	-0.447678
O	-1.081392	-0.540617	-1.181758
O	3.205271	0.141689	0.459522
O	-1.584831	0.235336	1.070572
O	2.950184	-1.920792	-0.371311
N	-3.375765	0.459442	-0.813972
C	4.550542	-0.137785	0.871501
C	-4.134355	-0.742439	-0.516457
C	0.166428	-1.051465	-0.970991
C	4.551955	-0.883968	2.194718
C	5.251269	1.203249	0.966532
C	-5.128419	-0.549421	0.616450
C	1.153187	-0.324214	-0.432645
C	2.502924	-0.824747	-0.138946
C	0.211378	-2.463599	-1.439390
C	-1.733949	1.149261	2.146304
H	5.037905	-0.752011	0.109800
H	-3.437754	-1.542778	-0.267417
H	-4.648902	-1.067391	-1.423368
H	-3.844817	1.206265	-1.298767
H	5.577818	-1.056754	2.522215
H	4.065686	-1.854319	2.109970
H	4.046938	-0.305193	2.969652
H	5.229575	1.731924	0.014043
H	6.294939	1.057332	1.245015
H	4.789152	1.840485	1.721640
H	-5.844951	0.240259	0.388105
H	-5.691859	-1.465964	0.794071
H	-4.617333	-0.284354	1.541686
H	0.979103	0.713225	-0.178372
H	-0.476823	-3.072313	-0.849158
H	1.205677	-2.885499	-1.364428
H	-0.122669	-2.516682	-2.477052
H	-1.448390	0.618159	3.051174
H	-1.090037	2.019708	2.017811
H	-2.767430	1.488973	2.244273

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	1.914210
P2	N7	1.640669
P2	O3	1.630781
P2	O5	1.610033
O3	C10	1.364714
O4	C8	1.434429
O4	C15	1.336209
O5	C17	1.419399
O6	C15	1.206379
N7	H21	1.006370
N7	C9	1.452065
C8	C12	1.516055
C8	H18	1.093154
C8	C11	1.519110
C9	H19	1.089870
C9	H20	1.092172
C9	C13	1.519506
C10	C14	1.338807
C10	C16	1.488469
C11	H23	1.088678
C11	H22	1.090644
C11	H24	1.091121
C12	H27	1.090784
C12	H26	1.089996
C12	H25	1.089589
C13	H28	1.090483
C13	H30	1.089739
C13	H29	1.090443
C14	H31	1.082238
C14	C15	1.469211
C16	H34	1.091397
C16	H33	1.082705
C16	H32	1.092029
C17	H36	1.090326
C17	H35	1.087384
C17	H37	1.092284

Total SCF energy

	Value	Units
Total Energy	-1488.51230113	Eh
Nuclear Repulsion	1602.78472963	Eh
Electronic Energy	-3091.29703076	Eh
One Electron Energy	-5230.67251139	Eh
Two Electron Energy	2139.37548063	Eh
Potential Energy	-2972.30938276	Eh
Kinetic Energy	1483.79708163	Eh
Virial Ratio	2.00317781
Dispersion correction	-0.016404638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32405	-5.55615	-1.23209
y	-7.16452	6.79627	-0.36825
z	12.60304	-11.75867	0.84437
μ [Debye]			3.91026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51230113	Eh
Final Single Point Energy	-1488.52870577
Nuclear Repulsion	1602.78472963	Eh
Dispersion correction	-0.016404638	Eh

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