Propetamphos_CONF39_gas

Title:	Propetamphos_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394970
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_CONF39_gas
S	-1.699376	-0.292775	2.423546
P	-2.170557	-0.098249	0.582332
O	-1.382129	-1.068611	-0.483441
O	2.890789	0.575546	0.292473
O	-3.653180	-0.525547	0.149396
O	2.914489	-1.199619	-1.068839
N	-1.995101	1.417172	-0.016934
C	4.319159	0.695953	0.238362
C	-2.240962	1.842112	-1.385040
C	-0.046063	-1.185576	-0.708512
C	4.726836	1.442800	1.493293
C	4.743048	1.419620	-1.027775
C	-1.097473	2.688259	-1.916259
C	0.852046	-0.348037	-0.170530
C	2.303183	-0.411175	-0.390408
C	0.205858	-2.341659	-1.612762
C	-4.184026	-1.791046	0.519242
H	4.762063	-0.303433	0.247557
H	-3.185542	2.389524	-1.446384
H	-2.362707	0.954935	-2.005971
H	-1.877895	2.139898	0.675156
H	4.405603	0.915904	2.391435
H	4.300386	2.446579	1.514957
H	5.811864	1.539152	1.531781
H	4.462856	0.864417	-1.921220
H	5.826892	1.539865	-1.040283
H	4.296184	2.413792	-1.077592
H	-1.296129	3.000692	-2.941519
H	-0.960070	3.591747	-1.320162
H	-0.162886	2.128915	-1.901163
H	0.524972	0.438713	0.494263
H	1.255085	-2.445872	-1.857953
H	-0.368747	-2.227571	-2.533670
H	-0.137901	-3.260310	-1.133057
H	-5.254871	-1.753498	0.333748
H	-3.747021	-2.592415	-0.078403
H	-4.011228	-1.997385	1.577048

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	1.910477
P2	O3	1.642892
P2	O5	1.602557
P2	N7	1.639026
O3	C10	1.359930
O4	C8	1.434457
O4	C15	1.336123
O5	C17	1.421292
O6	C15	1.206486
N7	C9	1.453525
N7	H21	1.007501
C8	C11	1.516190
C8	C12	1.518710
C8	H18	1.093170
C9	H20	1.089706
C9	C13	1.518462
C9	H19	1.093460
C10	C16	1.489181
C10	C14	1.340707
C11	H22	1.089711
C11	H24	1.089977
C11	H23	1.090826
C12	H26	1.090566
C12	H27	1.091122
C12	H25	1.088578
C13	H30	1.089287
C13	H28	1.090063
C13	H29	1.091101
C14	C15	1.469058
C14	H31	1.080695
C16	H34	1.091882
C16	H32	1.082523
C16	H33	1.091448
C17	H35	1.087441
C17	H37	1.091507
C17	H36	1.091029

Total SCF energy

	Value	Units
Total Energy	-1488.51377514	Eh
Nuclear Repulsion	1614.70059916	Eh
Electronic Energy	-3103.21437430	Eh
One Electron Energy	-5254.44250570	Eh
Two Electron Energy	2151.22813141	Eh
Potential Energy	-2972.31620230	Eh
Kinetic Energy	1483.80242716	Eh
Virial Ratio	2.00317519
Dispersion correction	-0.016812431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.13924	-14.72595	-0.58671
y	8.87129	-8.16305	0.70824
z	-10.93220	10.05991	-0.87229
μ [Debye]			3.22191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51377514	Eh
Final Single Point Energy	-1488.53058757
Nuclear Repulsion	1614.70059916	Eh
Dispersion correction	-0.016812431	Eh

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