Propetamphos_CONF19_gas

Title:	Propetamphos_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395033
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_CONF19_gas
S	-1.513117	-0.007081	2.352392
P	-2.010866	0.065444	0.508760
O	-1.262055	-0.988778	-0.502165
O	3.083355	0.419861	0.334904
O	-3.510298	-0.363653	0.135120
O	3.030872	-1.388654	-0.981311
N	-1.816757	1.531808	-0.202398
C	4.517717	0.438797	0.335018
C	-2.195697	1.873271	-1.564917
C	0.070424	-1.181979	-0.702550
C	4.931308	1.146825	1.609873
C	5.034973	1.136645	-0.910210
C	-3.561658	2.530708	-1.669894
C	1.002813	-0.376187	-0.176178
C	2.452772	-0.541195	-0.346167
C	0.273834	-2.378437	-1.564906
C	-4.034141	-1.614517	0.560582
H	4.888322	-0.589229	0.352371
H	-2.168241	0.964403	-2.165997
H	-1.424341	2.527702	-1.976303
H	-1.693831	2.297687	0.441042
H	4.541607	0.637168	2.490718
H	4.576142	2.178091	1.626731
H	6.018514	1.165721	1.688044
H	4.662555	2.160604	-0.968080
H	4.744859	0.607372	-1.816404
H	6.124609	1.178605	-0.886961
H	-4.343987	1.868175	-1.303872
H	-3.602920	3.455103	-1.091911
H	-3.785147	2.782674	-2.707054
H	0.708344	0.453301	0.450686
H	-0.123052	-3.263314	-1.063253
H	1.319617	-2.542963	-1.790755
H	-0.280500	-2.263662	-2.498229
H	-3.632042	-2.432657	-0.037977
H	-3.812907	-1.796738	1.613761
H	-5.112010	-1.571222	0.425439

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	1.911019
P2	O3	1.641363
P2	O5	1.603754
P2	N7	1.641233
O3	C10	1.361242
O4	C15	1.336084
O4	C8	1.434487
O5	C17	1.421299
O6	C15	1.206563
N7	H21	1.007818
N7	C9	1.454871
C8	H18	1.092926
C8	C11	1.515789
C8	C12	1.518268
C9	H19	1.089996
C9	H20	1.092020
C9	C13	1.519570
C10	C16	1.488807
C10	C14	1.340044
C11	H23	1.090842
C11	H24	1.090176
C11	H22	1.089727
C12	H27	1.090691
C12	H25	1.091117
C12	H26	1.088799
C13	H28	1.088559
C13	H30	1.090475
C13	H29	1.090996
C14	H31	1.080611
C14	C15	1.469185
C16	H32	1.091871
C16	H33	1.082469
C16	H34	1.091582
C17	H37	1.087170
C17	H36	1.091483
C17	H35	1.090555

Total SCF energy

	Value	Units
Total Energy	-1488.51388796	Eh
Nuclear Repulsion	1603.17676977	Eh
Electronic Energy	-3091.69065774	Eh
One Electron Energy	-5231.46149532	Eh
Two Electron Energy	2139.77083758	Eh
Potential Energy	-2972.31652276	Eh
Kinetic Energy	1483.80263480	Eh
Virial Ratio	2.00317512
Dispersion correction	-0.016312466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31072	-10.02348	-0.71276
y	6.84096	-6.20786	0.63310
z	-9.80012	8.93208	-0.86805
μ [Debye]			3.27720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51388796	Eh
Final Single Point Energy	-1488.53020043
Nuclear Repulsion	1603.17676977	Eh
Dispersion correction	-0.016312466	Eh

Report data

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