Propetamphos_CONF5_gas

Title:	Propetamphos_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394955
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_CONF5_gas
S	-1.394477	1.990287	0.275265
P	-1.959457	0.165426	0.193530
O	-1.158359	-0.786288	-0.862409
O	3.140973	-0.602896	0.847423
O	-1.778004	-0.738667	1.512104
O	3.143348	-0.641295	-1.391166
N	-3.546024	-0.059569	-0.214302
C	4.574424	-0.553352	0.898489
C	-4.275062	0.870784	-1.067084
C	0.182252	-0.750480	-1.139063
C	4.967415	-1.106206	2.254494
C	5.063645	0.869777	0.692404
C	-3.892108	0.809553	-2.536644
C	1.084814	-0.688760	-0.153814
C	2.542016	-0.641718	-0.346014
C	0.410764	-0.800181	-2.607925
C	-2.281770	-0.257254	2.751430
H	4.981634	-1.193013	0.110961
H	-4.106939	1.874745	-0.678760
H	-5.337723	0.659558	-0.937783
H	-3.842488	-1.023222	-0.289749
H	4.570521	-0.492081	3.063959
H	6.053300	-1.121580	2.347928
H	4.606166	-2.125547	2.389689
H	4.645499	1.538805	1.445972
H	4.799593	1.247528	-0.293843
H	6.150120	0.904196	0.780412
H	-2.852630	1.104939	-2.679592
H	-4.019104	-0.193972	-2.944539
H	-4.512842	1.488770	-3.121577
H	0.749749	-0.674877	0.874293
H	0.039064	0.121600	-3.061968
H	-0.155297	-1.624449	-3.044877
H	1.458695	-0.911488	-2.856655
H	-3.369855	-0.173497	2.729921
H	-1.993985	-0.979744	3.511468
H	-1.856292	0.716676	2.997957

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	1.912067
P2	N7	1.653525
P2	O5	1.609020
P2	O3	1.631724
O3	C10	1.369327
O4	C15	1.335870
O4	C8	1.435216
O5	C17	1.421783
O6	C15	1.205796
N7	H21	1.011044
N7	C9	1.457495
C8	C12	1.518916
C8	H18	1.093246
C8	C11	1.516192
C9	H20	1.091139
C9	C13	1.519872
C9	H19	1.089495
C10	C14	1.337589
C10	C16	1.487361
C11	H23	1.090006
C11	H24	1.089878
C11	H22	1.090829
C12	H27	1.090577
C12	H26	1.088624
C12	H25	1.091013
C13	H28	1.090047
C13	H30	1.090318
C13	H29	1.090674
C14	C15	1.470575
C14	H31	1.081418
C16	H32	1.092701
C16	H34	1.082781
C16	H33	1.091224
C17	H36	1.087414
C17	H35	1.091516
C17	H37	1.091030

Total SCF energy

	Value	Units
Total Energy	-1488.51184676	Eh
Nuclear Repulsion	1604.75431156	Eh
Electronic Energy	-3093.26615831	Eh
One Electron Energy	-5234.81484485	Eh
Two Electron Energy	2141.54868654	Eh
Potential Energy	-2972.30223115	Eh
Kinetic Energy	1483.79038440	Eh
Virial Ratio	2.00318203
Dispersion correction	-0.016427232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.12849	-8.27849	-1.14999
y	-0.79148	0.07126	-0.72022
z	0.21787	0.28355	0.50142
μ [Debye]			3.67694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51184676	Eh
Final Single Point Energy	-1488.52827399
Nuclear Repulsion	1604.75431156	Eh
Dispersion correction	-0.016427232	Eh

Report data

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