Propetamphos_CONF328_gas

Title:	Propetamphos_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394986
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_CONF328_gas
S	-1.968552	0.805988	1.749175
P	-2.097672	-0.053193	0.040772
O	-0.943933	-1.161499	-0.280596
O	3.196882	-0.221900	0.193418
O	-3.378015	-0.990799	-0.211702
O	3.014889	0.701878	-1.835641
N	-2.080399	0.955472	-1.264312
C	4.595491	0.103579	0.267757
C	-2.541208	2.337007	-1.202627
C	0.390431	-0.945310	-0.005759
C	5.421421	-0.920297	-0.488955
C	4.940713	0.148202	1.742576
C	-4.052971	2.484747	-1.220097
C	1.092807	-0.230737	-0.890209
C	2.520382	0.126090	-0.900087
C	0.805017	-1.619408	1.252268
C	-3.694058	-2.032899	0.702744
H	4.751385	1.091220	-0.173213
H	-2.090447	2.865088	-2.044457
H	-2.127239	2.782219	-0.298957
H	-2.217728	0.505242	-2.159666
H	5.178647	-0.929560	-1.549975
H	5.269166	-1.922598	-0.085261
H	6.481493	-0.681401	-0.395441
H	5.983744	0.438291	1.869616
H	4.807039	-0.826661	2.214327
H	4.325199	0.873537	2.274104
H	-4.498447	2.018154	-0.341496
H	-4.335737	3.537860	-1.218882
H	-4.490965	2.023829	-2.106554
H	0.568493	0.153379	-1.754872
H	1.877047	-1.621138	1.397551
H	0.443481	-2.648994	1.249972
H	0.333591	-1.113367	2.098153
H	-2.994335	-2.864454	0.609551
H	-3.685732	-1.670008	1.732162
H	-4.693718	-2.381583	0.455457

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	1.916639
P2	O3	1.631788
P2	O5	1.606900
P2	N7	1.649530
O3	C10	1.379420
O4	C8	1.437905
O4	C15	1.332105
O5	C17	1.421994
O6	C15	1.204712
N7	C9	1.457666
N7	H21	1.011546
C8	C12	1.515342
C8	H18	1.092791
C8	C11	1.517595
C9	H20	1.089130
C9	H19	1.091207
C9	C13	1.519065
C10	C16	1.486244
C10	C14	1.336487
C11	H23	1.091218
C11	H24	1.090674
C11	H22	1.088480
C12	H25	1.090048
C12	H27	1.089720
C12	H26	1.091227
C13	H29	1.090415
C13	H30	1.090913
C13	H28	1.089999
C14	H31	1.081708
C14	C15	1.471528
C16	H32	1.081831
C16	H33	1.091220
C16	H34	1.092630
C17	H37	1.087222
C17	H35	1.090771
C17	H36	1.091540

Total SCF energy

	Value	Units
Total Energy	-1488.50892617	Eh
Nuclear Repulsion	1605.50078960	Eh
Electronic Energy	-3094.00971578	Eh
One Electron Energy	-5236.05817312	Eh
Two Electron Energy	2142.04845734	Eh
Potential Energy	-2972.30607300	Eh
Kinetic Energy	1483.79714683	Eh
Virial Ratio	2.00317549
Dispersion correction	-0.016852704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.55029	-10.88126	-0.33097
y	-0.58847	-0.14613	-0.73461
z	1.64189	-1.64585	-0.00396
μ [Debye]			2.04801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.50892617	Eh
Final Single Point Energy	-1488.52577888
Nuclear Repulsion	1605.5007896	Eh
Dispersion correction	-0.016852704	Eh

Report data

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