Propetamphos_CONF9_gas

Title:	Propetamphos_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394916
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_CONF9_gas
S	-1.257873	2.231034	0.963645
P	-1.918315	0.590133	0.237522
O	-1.147381	-0.042256	-1.053314
O	3.106047	-0.446231	0.779070
O	-1.863402	-0.714720	1.176440
O	3.075055	-0.959994	-1.398135
N	-3.474324	0.681577	-0.293198
C	4.511849	-0.715908	0.874543
C	-4.186399	-0.375412	-0.995705
C	0.164276	-0.363263	-1.234050
C	4.776887	-1.061260	2.326884
C	5.314600	0.488059	0.412542
C	-4.178962	-0.218689	-2.507777
C	1.072187	-0.279112	-0.253293
C	2.498871	-0.602305	-0.400308
C	0.371219	-0.792124	-2.645464
C	-2.365629	-0.632009	2.502935
H	4.754768	-1.575218	0.243936
H	-5.214102	-0.398623	-0.625731
H	-3.745078	-1.331320	-0.713043
H	-3.814577	1.620408	-0.430818
H	4.192309	-1.924822	2.643510
H	4.535434	-0.224959	2.984178
H	5.830774	-1.302541	2.465217
H	6.380562	0.289290	0.528827
H	5.071933	1.370250	1.006579
H	5.132965	0.713352	-0.636925
H	-4.745863	-1.023153	-2.977217
H	-4.636682	0.723997	-2.810967
H	-3.164251	-0.243133	-2.901012
H	0.778756	0.063164	0.729343
H	1.395438	-1.087262	-2.834844
H	0.108351	0.025264	-3.319895
H	-0.290718	-1.628033	-2.879445
H	-1.878500	0.169586	3.059943
H	-3.444090	-0.462621	2.508991
H	-2.152634	-1.584729	2.981269

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	1.912065
P2	N7	1.646569
P2	O3	1.631108
P2	O5	1.608485
O3	C10	1.362408
O4	C8	1.434615
O4	C15	1.335648
O5	C17	1.420796
O6	C15	1.206478
N7	H21	1.008025
N7	C9	1.455264
C8	H18	1.093201
C8	C11	1.516182
C8	C12	1.519010
C9	H19	1.092517
C9	H20	1.090148
C9	C13	1.520190
C10	C14	1.339130
C10	C16	1.489576
C11	H24	1.089968
C11	H22	1.089827
C11	H23	1.090749
C12	H25	1.090553
C12	H27	1.088636
C12	H26	1.090884
C13	H30	1.088517
C13	H29	1.090912
C13	H28	1.090373
C14	H31	1.081124
C14	C15	1.470202
C16	H33	1.091824
C16	H32	1.082588
C16	H34	1.091628
C17	H37	1.087127
C17	H36	1.091699
C17	H35	1.090920

Total SCF energy

	Value	Units
Total Energy	-1488.51354746	Eh
Nuclear Repulsion	1600.25906936	Eh
Electronic Energy	-3088.77261682	Eh
One Electron Energy	-5225.67141724	Eh
Two Electron Energy	2136.89880041	Eh
Potential Energy	-2972.30412507	Eh
Kinetic Energy	1483.79057761	Eh
Virial Ratio	2.00318304
Dispersion correction	-0.016378284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.34909	-7.65356	-1.30447
y	-8.08805	7.35629	-0.73177
z	-1.30462	1.50110	0.19648
μ [Debye]			3.83444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51354746	Eh
Final Single Point Energy	-1488.52992575
Nuclear Repulsion	1600.25906936	Eh
Dispersion correction	-0.016378284	Eh

Report data

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