Propetamphos_CONF337_gas

Title:	Propetamphos_CONF337_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394984
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_CONF337_gas
S	-1.357455	1.603784	1.281792
P	-1.894253	0.427883	-0.131550
O	-0.802090	0.073015	-1.283900
O	3.464750	0.208709	0.438895
O	-2.254947	-1.083160	0.296643
O	2.969476	-1.838342	-0.319830
N	-3.196422	0.931546	-1.006166
C	4.784556	-0.199319	0.828078
C	-3.661736	2.303037	-1.130401
C	0.345294	-0.655537	-1.053458
C	5.231419	0.779942	1.895553
C	5.712780	-0.205453	-0.373668
C	-5.162597	2.403075	-0.926820
C	1.354779	-0.063916	-0.408905
C	2.652478	-0.693008	-0.115374
C	0.274731	-2.016997	-1.646681
C	-3.057119	-1.307695	1.447157
H	4.735493	-1.206050	1.251813
H	-3.381465	2.710582	-2.105895
H	-3.142048	2.897246	-0.379952
H	-3.517490	0.301148	-1.727648
H	6.217983	0.500493	2.265228
H	4.545917	0.785278	2.742585
H	5.296238	1.794936	1.501581
H	5.393808	-0.925626	-1.124997
H	6.721214	-0.478872	-0.061340
H	5.761785	0.782355	-0.833958
H	-5.493210	3.436465	-1.031433
H	-5.711141	1.808396	-1.659280
H	-5.441015	2.055499	0.067484
H	1.226639	0.955878	-0.071306
H	1.220815	-2.540088	-1.580101
H	-0.025106	-1.946471	-2.693876
H	-0.487812	-2.605131	-1.132956
H	-2.579119	-0.911535	2.343610
H	-4.043104	-0.849902	1.340584
H	-3.174590	-2.384515	1.544763

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	1.915315
P2	N7	1.647505
P2	O5	1.611428
P2	O3	1.626856
O3	C10	1.378543
O4	C8	1.435214
O4	C15	1.334201
O5	C17	1.420415
O6	C15	1.205852
N7	C9	1.453595
N7	H21	1.010457
C8	C11	1.515962
C8	C12	1.518496
C8	H18	1.093374
C9	C13	1.517905
C9	H19	1.093725
C9	H20	1.089189
C10	C16	1.486764
C10	C14	1.335861
C11	H24	1.090701
C11	H22	1.089982
C11	H23	1.089681
C12	H26	1.090525
C12	H25	1.088525
C12	H27	1.090886
C13	H30	1.089480
C13	H28	1.090020
C13	H29	1.091348
C14	H31	1.081838
C14	C15	1.471713
C16	H33	1.091556
C16	H32	1.083112
C16	H34	1.091461
C17	H35	1.090438
C17	H36	1.092291
C17	H37	1.087597

Total SCF energy

	Value	Units
Total Energy	-1488.51134407	Eh
Nuclear Repulsion	1583.65187976	Eh
Electronic Energy	-3072.16322382	Eh
One Electron Energy	-5192.64704614	Eh
Two Electron Energy	2120.48382232	Eh
Potential Energy	-2972.30915391	Eh
Kinetic Energy	1483.79780984	Eh
Virial Ratio	2.00317667
Dispersion correction	-0.015606636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80477	-5.88689	-1.08212
y	0.66903	-0.76637	-0.09734
z	-0.55379	0.05869	-0.49510
μ [Debye]			3.03486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51134407	Eh
Final Single Point Energy	-1488.5269507
Nuclear Repulsion	1583.65187976	Eh
Dispersion correction	-0.015606636	Eh

Report data

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