Propetamphos_CONF54_gas

Title:	Propetamphos_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394952
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_CONF54_gas
S	-1.111571	2.480172	-0.015474
P	-1.809158	0.707905	-0.165975
O	-1.060180	-0.316895	-1.190940
O	3.097571	-0.368940	0.886892
O	-1.773696	-0.226646	1.142949
O	3.129015	-1.439957	-1.077031
N	-3.370584	0.651872	-0.684756
C	4.481679	-0.663162	1.124309
C	-4.103379	-0.567342	-0.990582
C	0.244895	-0.708993	-1.226566
C	4.676343	-0.588426	2.626248
C	5.370627	0.315467	0.377172
C	-5.575250	-0.420430	-0.650013
C	1.119481	-0.400382	-0.259838
C	2.531863	-0.806396	-0.242097
C	0.490476	-1.489625	-2.469979
C	-2.238874	0.300612	2.377616
H	4.694503	-1.678411	0.778819
H	-3.673766	-1.381053	-0.406336
H	-3.982642	-0.841856	-2.042711
H	-3.686847	1.490005	-1.148042
H	5.707400	-0.834865	2.879837
H	4.027084	-1.292322	3.146778
H	4.468144	0.413302	3.004554
H	5.163634	1.342584	0.681234
H	5.237626	0.236953	-0.700348
H	6.418159	0.106026	0.597000
H	-6.041730	0.382814	-1.222613
H	-6.113427	-1.339675	-0.880361
H	-5.710971	-0.201189	0.408502
H	0.807053	0.192490	0.587859
H	1.503623	-1.867581	-2.518391
H	0.307896	-0.856515	-3.340553
H	-0.208369	-2.325811	-2.528967
H	-1.684873	1.197912	2.657832
H	-3.302878	0.543632	2.330587
H	-2.082471	-0.470129	3.129038

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	1.910552
P2	N7	1.646306
P2	O5	1.608703
P2	O3	1.631483
O3	C10	1.363169
O4	C15	1.336417
O4	C8	1.434813
O5	C17	1.420843
O6	C15	1.206277
N7	H21	1.008525
N7	C9	1.454992
C8	C11	1.516344
C8	H18	1.093338
C8	C12	1.518604
C9	H20	1.094034
C9	C13	1.517885
C9	H19	1.089971
C10	C16	1.488547
C10	C14	1.339666
C11	H24	1.090835
C11	H23	1.089935
C11	H22	1.090008
C12	H27	1.090648
C12	H26	1.088533
C12	H25	1.090995
C13	H30	1.089468
C13	H29	1.089819
C13	H28	1.091181
C14	H31	1.080601
C14	C15	1.469689
C16	H32	1.082433
C16	H33	1.091816
C16	H34	1.091362
C17	H35	1.091139
C17	H36	1.092417
C17	H37	1.087722

Total SCF energy

	Value	Units
Total Energy	-1488.51374078	Eh
Nuclear Repulsion	1592.55193362	Eh
Electronic Energy	-3081.06567440	Eh
One Electron Energy	-5210.24750708	Eh
Two Electron Energy	2129.18183268	Eh
Potential Energy	-2972.30961960	Eh
Kinetic Energy	1483.79587882	Eh
Virial Ratio	2.00317959
Dispersion correction	-0.015947458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32998	-4.71313	-1.38314
y	-7.81208	7.19926	-0.61282
z	5.57556	-5.10072	0.47484
μ [Debye]			4.03026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51374078	Eh
Final Single Point Energy	-1488.52968823
Nuclear Repulsion	1592.55193362	Eh
Dispersion correction	-0.015947458	Eh

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