Propetamphos_CONF188_gas

Title:	Propetamphos_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395034
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_CONF188_gas
S	-1.340856	2.534434	-0.867739
P	-1.897405	0.765173	-0.396906
O	-1.160997	-0.500012	-1.112638
O	3.108264	0.162070	0.595611
O	-1.668996	0.325295	1.132394
O	2.992272	-1.664174	-0.690920
N	-3.482742	0.469109	-0.752173
C	4.484434	-0.093928	0.911425
C	-4.110858	-0.846341	-0.844456
C	0.126595	-0.938022	-1.017633
C	4.586235	-1.111078	2.034966
C	5.089546	1.243528	1.288809
C	-4.066048	-1.637020	0.450548
C	1.072701	-0.255026	-0.361085
C	2.466078	-0.694306	-0.203531
C	0.257908	-2.232549	-1.741484
C	-2.020980	1.222149	2.175578
H	4.988137	-0.485309	0.023802
H	-3.675373	-1.437105	-1.655632
H	-5.152620	-0.666975	-1.112403
H	-3.876728	1.175401	-1.353475
H	5.632935	-1.271871	2.295826
H	4.167478	-2.073638	1.746112
H	4.069358	-0.758384	2.928759
H	6.148572	1.119999	1.515889
H	4.604788	1.665600	2.170128
H	5.004278	1.962661	0.474439
H	-4.652035	-2.549290	0.339451
H	-3.054250	-1.929841	0.722910
H	-4.487998	-1.062638	1.274703
H	0.834813	0.692135	0.103267
H	-0.417690	-2.971291	-1.305626
H	1.270050	-2.615148	-1.709604
H	-0.038621	-2.102334	-2.783872
H	-3.096935	1.408374	2.192108
H	-1.727115	0.749217	3.109719
H	-1.498574	2.174182	2.069798

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	1.913561
P2	O5	1.607614
P2	N7	1.651412
P2	O3	1.629498
O3	C10	1.363368
O4	C8	1.434962
O4	C15	1.335818
O5	C17	1.420026
O6	C15	1.206264
N7	H21	1.007788
N7	C9	1.460635
C8	H18	1.093056
C8	C12	1.515707
C8	C11	1.518981
C9	C13	1.517965
C9	H20	1.090521
C9	H19	1.093918
C10	C16	1.488961
C10	C14	1.338901
C11	H22	1.090634
C11	H24	1.091064
C11	H23	1.088722
C12	H25	1.090120
C12	H26	1.090806
C12	H27	1.089780
C13	H29	1.087962
C13	H30	1.089582
C13	H28	1.089936
C14	H31	1.081354
C14	C15	1.469452
C16	H34	1.091539
C16	H33	1.082511
C16	H32	1.091854
C17	H37	1.091084
C17	H36	1.087493
C17	H35	1.092077

Total SCF energy

	Value	Units
Total Energy	-1488.51124543	Eh
Nuclear Repulsion	1610.89233829	Eh
Electronic Energy	-3099.40358372	Eh
One Electron Energy	-5246.87235405	Eh
Two Electron Energy	2147.46877033	Eh
Potential Energy	-2972.30455346	Eh
Kinetic Energy	1483.79330803	Eh
Virial Ratio	2.00317965
Dispersion correction	-0.016752320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.39339	-7.55513	-1.16174
y	-9.93129	9.41570	-0.51559
z	11.27102	-10.53478	0.73624
μ [Debye]			3.73353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51124543	Eh
Final Single Point Energy	-1488.52799775
Nuclear Repulsion	1610.89233829	Eh
Dispersion correction	-0.016752320	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License