Propetamphos_CONF11_gas

Title:	Propetamphos_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395079
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_CONF11_gas
S	-2.450119	0.006870	1.898869
P	-2.305899	-0.161198	-0.003062
O	-0.809400	-0.056065	-0.638447
O	3.696115	0.518884	-0.432315
O	-2.752916	-1.559442	-0.659460
O	3.154693	-1.546906	0.235636
N	-3.156568	0.963987	-0.864479
C	5.095943	0.258217	-0.246732
C	-3.393087	2.315264	-0.370190
C	0.336653	-0.684694	-0.233071
C	5.477202	0.410652	1.215205
C	5.831520	1.239230	-1.137708
C	-2.175505	3.223178	-0.417621
C	1.460020	0.018876	-0.427313
C	2.823883	-0.456520	-0.159758
C	0.196256	-2.060490	0.313475
C	-4.009586	-2.119349	-0.298717
H	5.313443	-0.762785	-0.571475
H	-3.760663	2.233312	0.652210
H	-4.208876	2.734785	-0.961926
H	-3.063104	0.897106	-1.869385
H	5.250234	1.415302	1.575462
H	6.548515	0.246111	1.336355
H	4.959554	-0.311400	1.844047
H	5.630222	2.270572	-0.845445
H	5.549082	1.117958	-2.183005
H	6.906336	1.074021	-1.061289
H	-1.386110	2.851452	0.235645
H	-1.771252	3.301662	-1.427650
H	-2.435973	4.228235	-0.084439
H	1.369482	1.021033	-0.825729
H	1.165061	-2.486872	0.541897
H	-0.313827	-2.702430	-0.405468
H	-0.403716	-2.045876	1.225523
H	-4.091569	-3.070835	-0.818355
H	-4.070925	-2.286286	0.777431
H	-4.833568	-1.471553	-0.604483

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	1.914781
P2	O5	1.608033
P2	O3	1.629195
P2	N7	1.652791
O3	C10	1.368555
O4	C8	1.435934
O4	C15	1.336596
O5	C17	1.422270
O6	C15	1.206115
N7	H21	1.011457
N7	C9	1.458154
C8	C11	1.518504
C8	C12	1.515684
C8	H18	1.093256
C9	H19	1.089555
C9	C13	1.519560
C9	H20	1.091632
C10	C14	1.339662
C10	C16	1.487023
C11	H22	1.091156
C11	H24	1.088467
C11	H23	1.090625
C12	H27	1.090121
C12	H25	1.090690
C12	H26	1.089552
C13	H29	1.090751
C13	H30	1.090410
C13	H28	1.089991
C14	C15	1.468914
C14	H31	1.082244
C16	H33	1.090482
C16	H32	1.082849
C16	H34	1.091793
C17	H36	1.090745
C17	H37	1.091824
C17	H35	1.087231

Total SCF energy

	Value	Units
Total Energy	-1488.51210542	Eh
Nuclear Repulsion	1580.63228812	Eh
Electronic Energy	-3069.14439355	Eh
One Electron Energy	-5186.41052244	Eh
Two Electron Energy	2117.26612889	Eh
Potential Energy	-2972.30455675	Eh
Kinetic Energy	1483.79245133	Eh
Virial Ratio	2.00318080
Dispersion correction	-0.016119621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.06859	-13.79449	-0.72590
y	7.82074	-7.30065	0.52009
z	-3.34075	2.15254	-1.18821
μ [Debye]			3.77803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51210542	Eh
Final Single Point Energy	-1488.52822505
Nuclear Repulsion	1580.63228812	Eh
Dispersion correction	-0.016119621	Eh

Report data

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