Propetamphos_CONF205_gas

Title:	Propetamphos_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395027
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_CONF205_gas
S	-2.386613	-0.443493	1.883246
P	-2.293726	-0.229545	-0.019065
O	-1.201234	-1.201447	-0.764506
O	2.898922	0.831312	-0.391713
O	-3.570972	-0.662033	-0.886477
O	2.968258	-1.248510	0.439129
N	-2.003037	1.296185	-0.551491
C	4.265141	1.078497	-0.023566
C	-1.833722	2.481780	0.271812
C	0.078466	-1.350041	-0.287000
C	4.405265	2.583088	0.094731
C	5.210054	0.490105	-1.056316
C	-0.425340	3.045713	0.212696
C	0.959877	-0.376182	-0.539838
C	2.362921	-0.358985	-0.102371
C	0.273808	-2.632115	0.434062
C	-4.120965	-1.965726	-0.744980
H	4.459758	0.616374	0.947722
H	-2.086670	2.212224	1.296150
H	-2.560306	3.235144	-0.041326
H	-1.984877	1.440433	-1.550454
H	4.219524	3.076432	-0.860277
H	5.417112	2.837148	0.410390
H	3.713601	2.990981	0.831622
H	5.116767	-0.592809	-1.116106
H	6.241765	0.717767	-0.785793
H	5.023137	0.913658	-2.044240
H	-0.356453	3.953347	0.813091
H	0.301355	2.330109	0.595722
H	-0.136045	3.305640	-0.807133
H	0.624047	0.491228	-1.091461
H	1.307971	-2.794871	0.711668
H	-0.064914	-3.459764	-0.191973
H	-0.345676	-2.632321	1.334030
H	-3.499958	-2.712352	-1.241528
H	-4.233683	-2.234800	0.306980
H	-5.101815	-1.949638	-1.213950

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	1.916557
P2	N7	1.641898
P2	O3	1.641284
P2	O5	1.603374
O3	C10	1.373945
O4	C8	1.436380
O4	C15	1.337095
O5	C17	1.422016
O6	C15	1.204537
N7	H21	1.009487
N7	C9	1.453317
C8	C11	1.515725
C8	H18	1.093085
C8	C12	1.518433
C9	C13	1.518241
C9	H19	1.088996
C9	H20	1.092491
C10	C14	1.337615
C10	C16	1.483847
C11	H24	1.089855
C11	H23	1.089964
C11	H22	1.090838
C12	H26	1.090615
C12	H25	1.088568
C12	H27	1.091022
C13	H28	1.090422
C13	H30	1.091469
C13	H29	1.089442
C14	C15	1.469764
C14	H31	1.081420
C16	H32	1.083073
C16	H34	1.092567
C16	H33	1.091630
C17	H36	1.091662
C17	H35	1.090715
C17	H37	1.087317

Total SCF energy

	Value	Units
Total Energy	-1488.51148791	Eh
Nuclear Repulsion	1620.60139358	Eh
Electronic Energy	-3109.11288149	Eh
One Electron Energy	-5266.28697272	Eh
Two Electron Energy	2157.17409123	Eh
Potential Energy	-2972.31104248	Eh
Kinetic Energy	1483.79955458	Eh
Virial Ratio	2.00317559
Dispersion correction	-0.017443401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67504	-17.76434	-0.08930
y	10.68962	-9.92479	0.76482
z	-3.64529	2.54442	-1.10088
μ [Debye]			3.41478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51148791	Eh
Final Single Point Energy	-1488.52893131
Nuclear Repulsion	1620.60139358	Eh
Dispersion correction	-0.017443401	Eh

Report data

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