Propetamphos_CONF180_gas

Title:	Propetamphos_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395041
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_CONF180_gas
S	-3.952373	-0.747648	-0.066703
P	-2.122603	-0.294155	-0.363883
O	-1.120425	-1.351352	0.380280
O	3.057852	0.401157	-0.588765
O	-1.549518	-0.427542	-1.860375
O	2.983795	-0.486204	1.465606
N	-1.710612	1.247228	0.077428
C	4.448301	0.732748	-0.446542
C	-2.366536	1.963287	1.163501
C	0.155297	-1.146493	0.806283
C	4.706065	1.896680	-1.383082
C	5.308734	-0.475747	-0.771906
C	-1.937344	1.516013	2.550924
C	1.052520	-0.507422	0.038857
C	2.443694	-0.225585	0.419918
C	0.353449	-1.735243	2.158440
C	-2.276901	0.166715	-2.929214
H	4.637606	1.043958	0.583971
H	-3.441952	1.837334	1.043311
H	-2.157013	3.024664	1.020860
H	-0.750135	1.518623	-0.084153
H	4.514641	1.622928	-2.421387
H	5.747283	2.209555	-1.306906
H	4.081974	2.754743	-1.133911
H	6.363960	-0.211103	-0.697618
H	5.122397	-0.826489	-1.787943
H	5.126295	-1.296690	-0.080382
H	-0.857542	1.599281	2.683017
H	-2.414870	2.127352	3.317122
H	-2.227538	0.479773	2.729052
H	0.774867	-0.208880	-0.963899
H	-0.235237	-1.178429	2.891183
H	1.391416	-1.726870	2.465878
H	-0.022328	-2.759247	2.165714
H	-3.289046	-0.235736	-2.982831
H	-2.332025	1.251431	-2.819118
H	-1.742828	-0.073076	-3.845342

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	1.908410
P2	N7	1.655401
P2	O3	1.635789
P2	O5	1.608013
O3	C10	1.360482
O4	C8	1.436499
O4	C15	1.336951
O5	C17	1.422900
O6	C15	1.205444
N7	C9	1.456891
N7	H21	1.011078
C8	H18	1.092998
C8	C11	1.516010
C8	C12	1.518771
C9	C13	1.519606
C9	H20	1.091223
C9	H19	1.089417
C10	C16	1.488025
C10	C14	1.342521
C11	H23	1.089875
C11	H24	1.089884
C11	H22	1.090716
C12	H25	1.090439
C12	H27	1.088778
C12	H26	1.090904
C13	H28	1.091034
C13	H29	1.090333
C13	H30	1.090750
C14	C15	1.469695
C14	H31	1.082469
C16	H34	1.090800
C16	H33	1.082573
C16	H32	1.092477
C17	H37	1.087209
C17	H35	1.090541
C17	H36	1.091682

Total SCF energy

	Value	Units
Total Energy	-1488.50976812	Eh
Nuclear Repulsion	1615.04468416	Eh
Electronic Energy	-3103.55445227	Eh
One Electron Energy	-5254.71053316	Eh
Two Electron Energy	2151.15608088	Eh
Potential Energy	-2972.29892846	Eh
Kinetic Energy	1483.78916034	Eh
Virial Ratio	2.00318145
Dispersion correction	-0.017265281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.29083	-18.35820	0.93264
y	11.05836	-9.76278	1.29558
z	1.16745	-1.72376	-0.55631
μ [Debye]			4.29693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.50976812	Eh
Final Single Point Energy	-1488.5270334
Nuclear Repulsion	1615.04468416	Eh
Dispersion correction	-0.017265281	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License