Propetamphos_CONF165_gas

Title:	Propetamphos_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395051
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_CONF165_gas
S	-1.184456	1.760044	1.406129
P	-2.047628	0.486569	0.271930
O	-1.112657	-0.745624	-0.263871
O	3.350818	-0.573392	0.772743
O	-3.218430	-0.409091	0.909283
O	3.041211	-0.362158	-1.434892
N	-2.728760	1.120804	-1.084497
C	4.777573	-0.492981	0.635457
C	-3.511707	0.375699	-2.058968
C	0.145005	-0.578671	-0.791196
C	5.359984	-1.215557	1.833933
C	5.217184	0.958532	0.565268
C	-5.012862	0.468482	-1.842562
C	1.175866	-0.596762	0.057501
C	2.593624	-0.492258	-0.322910
C	0.148578	-0.439218	-2.271760
C	-2.975139	-1.183967	2.075718
H	5.077056	-1.006204	-0.281971
H	-3.192001	-0.666055	-2.028754
H	-3.250740	0.739861	-3.055416
H	-2.861710	2.119520	-1.061700
H	6.448370	-1.212434	1.775414
H	5.031085	-2.253904	1.871267
H	5.073495	-0.731801	2.768502
H	4.908192	1.503752	1.458072
H	4.805847	1.460182	-0.309117
H	6.304125	1.014437	0.497858
H	-5.292953	0.066150	-0.870702
H	-5.358193	1.501870	-1.895271
H	-5.543816	-0.093991	-2.611236
H	0.967360	-0.694140	1.114418
H	-0.344760	0.493621	-2.554392
H	-0.421109	-1.253831	-2.722642
H	1.152837	-0.438652	-2.677888
H	-2.365924	-2.059926	1.847861
H	-2.478135	-0.591370	2.845868
H	-3.942701	-1.511682	2.448553

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	1.911338
P2	N7	1.645019
P2	O5	1.605990
P2	O3	1.636934
O3	C10	1.373921
O4	C8	1.435599
O4	C15	1.334309
O5	C17	1.421335
O6	C15	1.205721
N7	H21	1.007784
N7	C9	1.455260
C8	C12	1.518247
C8	H18	1.093052
C8	C11	1.515805
C9	H20	1.092532
C9	C13	1.519509
C9	H19	1.090127
C10	C14	1.335398
C10	C16	1.487121
C11	H22	1.089963
C11	H24	1.090649
C11	H23	1.089832
C12	H26	1.088761
C12	H27	1.090463
C12	H25	1.090798
C13	H28	1.088501
C13	H29	1.090836
C13	H30	1.090481
C14	H31	1.081680
C14	C15	1.471622
C16	H32	1.092452
C16	H34	1.083271
C16	H33	1.091527
C17	H36	1.091474
C17	H37	1.087465
C17	H35	1.091039

Total SCF energy

	Value	Units
Total Energy	-1488.51224232	Eh
Nuclear Repulsion	1594.19384083	Eh
Electronic Energy	-3082.70608314	Eh
One Electron Energy	-5213.61007862	Eh
Two Electron Energy	2130.90399548	Eh
Potential Energy	-2972.30791974	Eh
Kinetic Energy	1483.79567742	Eh
Virial Ratio	2.00317872
Dispersion correction	-0.016771069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.73605	-7.56302	-0.82697
y	-4.64730	4.01901	-0.62830
z	-4.09883	3.76887	-0.32996
μ [Debye]			2.76988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51224232	Eh
Final Single Point Energy	-1488.52901339
Nuclear Repulsion	1594.19384083	Eh
Dispersion correction	-0.016771069	Eh

Report data

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