Propetamphos_CONF314_gas

Title:	Propetamphos_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394991
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_CONF314_gas
S	-1.354110	1.360693	1.330579
P	-1.980413	0.153019	-0.015628
O	-0.912283	-0.340639	-1.138372
O	3.454161	0.281550	0.171161
O	-2.473110	-1.294817	0.489173
O	3.047673	-1.876656	-0.261038
N	-3.244263	0.706742	-0.920696
C	4.839186	0.019574	0.443611
C	-3.486401	2.106559	-1.235998
C	0.284365	-0.970824	-0.880435
C	5.013825	-0.504372	1.858185
C	5.568916	1.329901	0.221843
C	-4.965606	2.441404	-1.174693
C	1.305457	-0.233264	-0.435099
C	2.664550	-0.736639	-0.175705
C	0.242986	-2.415708	-1.227224
C	-3.316260	-1.380054	1.630617
H	5.205280	-0.727662	-0.265596
H	-3.081293	2.354994	-2.221424
H	-2.939395	2.706795	-0.509890
H	-3.631085	0.049696	-1.584575
H	6.072599	-0.666160	2.063653
H	4.500442	-1.453312	2.002136
H	4.636573	0.212258	2.589149
H	6.637437	1.191010	0.386536
H	5.220997	2.099925	0.911661
H	5.432212	1.695646	-0.795690
H	-5.126274	3.492935	-1.412502
H	-5.544575	1.853283	-1.888881
H	-5.363543	2.252655	-0.178407
H	1.141192	0.820861	-0.256056
H	1.212245	-2.887808	-1.123779
H	-0.106891	-2.536764	-2.254181
H	-0.473231	-2.929652	-0.583542
H	-4.269930	-0.876687	1.458010
H	-3.499131	-2.437038	1.809827
H	-2.838243	-0.939747	2.506436

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	1.913898
P2	N7	1.650174
P2	O5	1.610529
P2	O3	1.626393
O3	C10	1.376819
O4	C8	1.435672
O4	C15	1.334358
O5	C17	1.421640
O6	C15	1.205696
N7	C9	1.455175
N7	H21	1.010978
C8	C12	1.516128
C8	C11	1.518564
C8	H18	1.093326
C9	C13	1.517869
C9	H19	1.094028
C9	H20	1.089372
C10	C14	1.336019
C10	C16	1.486494
C11	H22	1.090594
C11	H23	1.088472
C11	H24	1.090956
C12	H25	1.090024
C12	H27	1.089877
C12	H26	1.090795
C13	H30	1.089296
C13	H28	1.089993
C13	H29	1.091401
C14	H31	1.081767
C14	C15	1.472347
C16	H33	1.091654
C16	H32	1.083071
C16	H34	1.091527
C17	H37	1.090610
C17	H35	1.092089
C17	H36	1.087554

Total SCF energy

	Value	Units
Total Energy	-1488.51136089	Eh
Nuclear Repulsion	1581.65153425	Eh
Electronic Energy	-3070.16289514	Eh
One Electron Energy	-5188.66109859	Eh
Two Electron Energy	2118.49820345	Eh
Potential Energy	-2972.30315813	Eh
Kinetic Energy	1483.79179724	Eh
Virial Ratio	2.00318075
Dispersion correction	-0.015485937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.77596	-5.86957	-1.09362
y	2.48652	-2.49676	-0.01025
z	0.16445	-0.71187	-0.54742
μ [Debye]			3.10866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51136089	Eh
Final Single Point Energy	-1488.52684683
Nuclear Repulsion	1581.65153425	Eh
Dispersion correction	-0.015485937	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License