Propetamphos_CONF178_gas

Title:	Propetamphos_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395044
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_CONF178_gas
S	-1.292331	2.556983	0.389078
P	-1.887217	0.798973	-0.077514
O	-1.091320	-0.016486	-1.241570
O	3.047120	-0.264519	0.856481
O	-1.792139	-0.318605	1.073183
O	3.027325	-1.357422	-1.095414
N	-3.435930	0.776930	-0.648259
C	4.414295	-0.627722	1.097492
C	-4.079218	-0.318392	-1.368697
C	0.190904	-0.480229	-1.265036
C	4.612797	-0.551142	2.598551
C	5.350736	0.299261	0.342385
C	-4.237017	-1.582784	-0.543017
C	1.077103	-0.196042	-0.302295
C	2.463508	-0.681606	-0.270385
C	0.395891	-1.294906	-2.493981
C	-2.281865	-0.019967	2.371912
H	4.574722	-1.655036	0.759812
H	-3.551283	-0.544451	-2.299621
H	-5.067581	0.044977	-1.651825
H	-3.770656	1.699195	-0.877423
H	5.631057	-0.844688	2.853488
H	3.931054	-1.219357	3.124378
H	4.452779	0.462103	2.969332
H	5.213606	0.218960	-0.734537
H	6.386636	0.039667	0.563574
H	5.195133	1.337723	0.638450
H	-3.280321	-2.046159	-0.310427
H	-4.752134	-1.374580	0.394460
H	-4.828165	-2.310809	-1.098416
H	0.794163	0.438525	0.526200
H	-0.324543	-2.114828	-2.520039
H	1.397917	-1.700522	-2.548817
H	0.214286	-0.679702	-3.377383
H	-2.062153	-0.880771	2.998642
H	-1.792176	0.863661	2.784098
H	-3.360977	0.146607	2.359754

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	1.913687
P2	N7	1.650681
P2	O3	1.628942
P2	O5	1.606899
O3	C10	1.363711
O4	C15	1.335811
O4	C8	1.434981
O5	C17	1.419758
O6	C15	1.206354
N7	H21	1.007537
N7	C9	1.460336
C8	C11	1.516063
C8	H18	1.093224
C8	C12	1.518686
C9	C13	1.518333
C9	H19	1.093818
C9	H20	1.090440
C10	C14	1.339022
C10	C16	1.488632
C11	H24	1.090756
C11	H22	1.089961
C11	H23	1.089853
C12	H26	1.090597
C12	H25	1.088583
C12	H27	1.090995
C13	H29	1.089751
C13	H28	1.088155
C13	H30	1.089929
C14	H31	1.081265
C14	C15	1.469323
C16	H33	1.082399
C16	H34	1.091721
C16	H32	1.091777
C17	H36	1.091096
C17	H37	1.091960
C17	H35	1.087220

Total SCF energy

	Value	Units
Total Energy	-1488.51141516	Eh
Nuclear Repulsion	1608.62545146	Eh
Electronic Energy	-3097.13686662	Eh
One Electron Energy	-5242.36213745	Eh
Two Electron Energy	2145.22527083	Eh
Potential Energy	-2972.30983209	Eh
Kinetic Energy	1483.79841693	Eh
Virial Ratio	2.00317631
Dispersion correction	-0.016675373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.24975	-7.48685	-1.23710
y	-10.98072	10.28817	-0.69254
z	4.25239	-3.97275	0.27964
μ [Debye]			3.67308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51141516	Eh
Final Single Point Energy	-1488.52809053
Nuclear Repulsion	1608.62545146	Eh
Dispersion correction	-0.016675373	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License