Propetamphos_CONF257_gas

Title:	Propetamphos_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395007
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_CONF257_gas
S	-2.307117	-1.836784	-1.235116
P	-2.036151	-0.233595	-0.223652
O	-1.020476	-0.318718	1.040348
O	3.349457	0.555236	-0.085747
O	-1.348131	1.005631	-0.991983
O	3.118858	-1.556118	0.624422
N	-3.405789	0.366184	0.454416
C	4.754039	0.375954	-0.317679
C	-3.516142	1.593977	1.224230
C	0.244314	-0.860733	0.949604
C	5.527466	0.490344	0.984003
C	5.155663	1.439543	-1.320800
C	-4.305786	2.670990	0.499805
C	1.231628	-0.076488	0.507518
C	2.640166	-0.478497	0.376287
C	0.291409	-2.265893	1.426726
C	-1.751029	1.311050	-2.319369
H	4.918622	-0.614958	-0.749403
H	-2.514468	1.958219	1.452252
H	-3.977192	1.368050	2.188464
H	-4.210416	-0.237328	0.418446
H	6.595536	0.385841	0.790208
H	5.243377	-0.286452	1.691401
H	5.366196	1.464044	1.449229
H	5.009103	2.442128	-0.916988
H	4.581628	1.354713	-2.243223
H	6.210404	1.332057	-1.572902
H	-3.819527	2.943333	-0.436727
H	-5.317811	2.336187	0.268769
H	-4.385273	3.569649	1.112146
H	0.996108	0.937499	0.215149
H	-0.314196	-2.888935	0.764280
H	-0.152225	-2.330126	2.421813
H	1.301441	-2.655551	1.456788
H	-1.145221	2.152830	-2.647294
H	-1.586804	0.462922	-2.985124
H	-2.805483	1.593763	-2.362931

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	1.914862
P2	O3	1.623742
P2	N7	1.641773
P2	O5	1.612261
O3	C10	1.379024
O4	C8	1.434847
O4	C15	1.336104
O5	C17	1.420409
O6	C15	1.204983
N7	H21	1.006452
N7	C9	1.453364
C8	H18	1.093334
C8	C12	1.516171
C8	C11	1.518437
C9	H20	1.092409
C9	C13	1.519305
C9	H19	1.089962
C10	C16	1.484701
C10	C14	1.336140
C11	H22	1.090528
C11	H24	1.091116
C11	H23	1.088361
C12	H27	1.089765
C12	H25	1.090743
C12	H26	1.089760
C13	H30	1.090352
C13	H28	1.089821
C13	H29	1.090718
C14	C15	1.470650
C14	H31	1.081258
C16	H33	1.091391
C16	H34	1.083006
C16	H32	1.092599
C17	H36	1.090651
C17	H37	1.092565
C17	H35	1.087719

Total SCF energy

	Value	Units
Total Energy	-1488.51243119	Eh
Nuclear Repulsion	1593.25791616	Eh
Electronic Energy	-3081.77034735	Eh
One Electron Energy	-5211.68494403	Eh
Two Electron Energy	2129.91459668	Eh
Potential Energy	-2972.31641478	Eh
Kinetic Energy	1483.80398359	Eh
Virial Ratio	2.00317323
Dispersion correction	-0.016290369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.39368	-11.01037	-0.61669
y	14.61201	-12.94940	1.66261
z	0.94303	-0.79200	0.15104
μ [Debye]			4.52368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51243119	Eh
Final Single Point Energy	-1488.52872156
Nuclear Repulsion	1593.25791616	Eh
Dispersion correction	-0.016290369	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License