Propetamphos_CONF384_gas

Title:	Propetamphos_CONF384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394971
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_CONF384_gas
S	-2.765276	-1.113448	-1.466860
P	-2.083787	0.270218	-0.325032
O	-1.043049	-0.179111	0.848122
O	3.443069	0.458740	0.120130
O	-1.273504	1.431451	-1.095534
O	2.966399	-1.721054	0.301984
N	-3.169602	1.041379	0.634426
C	4.846321	0.184156	-0.017915
C	-4.580802	1.207797	0.332496
C	0.148117	-0.823350	0.623098
C	5.480147	-0.002782	1.349502
C	5.439293	1.355875	-0.774185
C	-5.449131	0.862300	1.529438
C	1.236967	-0.065105	0.449965
C	2.608596	-0.570877	0.289576
C	0.024293	-2.302037	0.684452
C	-0.612673	1.231177	-2.338678
H	4.974414	-0.730292	-0.602633
H	-4.821778	0.549317	-0.501389
H	-4.782296	2.229284	-0.002851
H	-2.801570	1.633922	1.363959
H	5.053694	-0.854623	1.876847
H	5.353647	0.888871	1.965078
H	6.549723	-0.185380	1.240803
H	4.966910	1.481483	-1.748336
H	6.503490	1.187981	-0.939345
H	5.329665	2.287226	-0.217237
H	-5.227910	1.500235	2.386671
H	-6.503018	0.996917	1.286175
H	-5.296739	-0.173249	1.830318
H	1.120708	1.011070	0.455995
H	0.979190	-2.800051	0.572382
H	-0.659786	-2.641524	-0.096041
H	-0.421140	-2.587860	1.639276
H	-1.206241	0.606308	-3.006646
H	-0.478419	2.213511	-2.786356
H	0.363703	0.767989	-2.193691

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	1.919044
P2	O3	1.631356
P2	O5	1.612047
P2	N7	1.641415
O3	C10	1.372791
O4	C8	1.436513
O4	C15	1.336102
O5	C17	1.422046
O6	C15	1.204610
N7	C9	1.452702
N7	H21	1.009343
C8	C12	1.515416
C8	H18	1.092940
C8	C11	1.518720
C9	H20	1.093843
C9	C13	1.518563
C9	H19	1.089509
C10	C16	1.485130
C10	C14	1.338097
C11	H24	1.090482
C11	H22	1.088847
C11	H23	1.090863
C12	H27	1.090699
C12	H26	1.089946
C12	H25	1.089905
C13	H29	1.089943
C13	H30	1.089089
C13	H28	1.091214
C14	C15	1.470679
C14	H31	1.082453
C16	H32	1.082777
C16	H33	1.091964
C16	H34	1.091693
C17	H36	1.087851
C17	H35	1.090397
C17	H37	1.090355

Total SCF energy

	Value	Units
Total Energy	-1488.50947935	Eh
Nuclear Repulsion	1584.93414529	Eh
Electronic Energy	-3073.44362464	Eh
One Electron Energy	-5194.90402832	Eh
Two Electron Energy	2121.46040368	Eh
Potential Energy	-2972.30511642	Eh
Kinetic Energy	1483.79563707	Eh
Virial Ratio	2.00317688
Dispersion correction	-0.015955238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26842	-11.11595	0.15247
y	6.24523	-4.85330	1.39193
z	3.80803	-3.48340	0.32463
μ [Debye]			3.65357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.50947935	Eh
Final Single Point Energy	-1488.52543459
Nuclear Repulsion	1584.93414529	Eh
Dispersion correction	-0.015955238	Eh

Report data

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