Propetamphos_CONF83_water

Title:	Propetamphos_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394480
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_CONF83_water
S	-1.379339	1.770111	0.824663
P	-2.070632	0.160568	0.027670
O	-1.026673	-1.089951	-0.097820
O	3.347311	-0.040556	0.794269
O	-3.214819	-0.599006	0.858923
O	3.093874	-0.635229	-1.350030
N	-2.655283	0.332527	-1.499163
C	4.769996	0.169842	0.637307
C	-3.424259	1.509462	-1.902468
C	0.232415	-1.011038	-0.648282
C	5.505306	-1.149753	0.757607
C	5.173559	1.156094	1.711644
C	-4.803930	1.602337	-1.278153
C	1.218540	-0.572639	0.143291
C	2.624479	-0.437737	-0.248602
C	0.277132	-1.490633	-2.052108
C	-3.052674	-0.879628	2.252403
H	4.955482	0.611340	-0.344101
H	-3.502553	1.473999	-2.988347
H	-2.837578	2.395688	-1.662537
H	-2.968266	-0.529907	-1.932784
H	5.207917	-1.860488	-0.012931
H	5.335538	-1.606158	1.734063
H	6.576750	-0.979113	0.650335
H	4.998452	0.756135	2.711592
H	4.634162	2.098487	1.613745
H	6.237497	1.373577	1.621345
H	-5.345010	2.455572	-1.688530
H	-5.391688	0.705798	-1.478832
H	-4.747215	1.738283	-0.197346
H	0.972905	-0.289499	1.158298
H	-0.128818	-0.729404	-2.722300
H	-0.347750	-2.377875	-2.157304
H	1.281852	-1.728624	-2.379879
H	-4.000376	-1.277473	2.606075
H	-2.271176	-1.621964	2.417380
H	-2.814192	0.025681	2.811564

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	1.924503
P2	N7	1.643960
P2	O5	1.605334
P2	O3	1.633829
O3	C10	1.376422
O4	C15	1.329593
O4	C8	1.446699
O5	C17	1.430673
O6	C15	1.213457
N7	C9	1.462585
N7	H21	1.014780
C8	H18	1.092011
C8	C12	1.513194
C8	C11	1.515415
C9	H20	1.089568
C9	H19	1.089275
C9	C13	1.517197
C10	C16	1.484163
C10	C14	1.338366
C11	H22	1.089639
C11	H24	1.090237
C11	H23	1.091143
C12	H26	1.090247
C12	H27	1.089687
C12	H25	1.091112
C13	H29	1.090648
C13	H30	1.090799
C13	H28	1.090498
C14	C15	1.465757
C14	H31	1.082009
C16	H32	1.092439
C16	H34	1.083299
C16	H33	1.090294
C17	H37	1.090467
C17	H35	1.086970
C17	H36	1.090422

Solvation input


CPCM Dielectric	-0.03003958Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52036914	Eh
Nuclear Repulsion	1592.00357780	Eh
Electronic Energy	-3080.52394694	Eh
One Electron Energy	-5209.91794052	Eh
Two Electron Energy	2129.39399358	Eh
Potential Energy	-2972.25873153	Eh
Kinetic Energy	1483.73836239	Eh
Virial Ratio	2.00322294
Dispersion correction	-0.016317531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.52764	-8.66443	-1.13679
y	-0.64698	-0.37532	-1.02230
z	-0.39431	0.22197	-0.17234
μ [Debye]			3.91064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52036914	Eh
Final Single Point Energy	-1488.53668667
CPCM Dielectric	-0.03003958	Eh
Nuclear Repulsion	1592.0035778	Eh
Dispersion correction	-0.016317531	Eh

Report data

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