Propetamphos_CONF542_water

Title:	Propetamphos_CONF542_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394516
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_CONF542_water
S	-3.303900	-0.259449	2.287729
P	-2.217322	-0.343159	0.702874
O	-0.910716	-1.281372	0.987710
O	3.054652	0.782529	0.013134
O	-2.797923	-1.155730	-0.558455
O	2.844092	-1.096932	-1.184635
N	-1.758978	1.116746	0.126385
C	4.323329	1.113772	-0.598691
C	-1.309509	1.437073	-1.225821
C	0.204849	-1.352676	0.178046
C	5.444414	0.365918	0.093716
C	4.467555	2.614964	-0.478108
C	-0.234506	2.503392	-1.209201
C	1.156152	-0.435018	0.387147
C	2.415596	-0.323958	-0.353883
C	0.170911	-2.493925	-0.769846
C	-4.040556	-0.749434	-1.141394
H	4.288248	0.839727	-1.654923
H	-2.156139	1.779731	-1.826434
H	-0.930342	0.535493	-1.705308
H	-1.910182	1.903048	0.741629
H	5.495017	0.625746	1.151957
H	6.396736	0.636052	-0.363165
H	5.334643	-0.714683	0.007377
H	3.649692	3.136542	-0.976169
H	5.397257	2.928585	-0.952202
H	4.500259	2.933431	0.564809
H	-0.590784	3.413853	-0.724669
H	0.660496	2.167856	-0.686134
H	0.047030	2.761152	-2.230007
H	0.984503	0.314707	1.148390
H	-0.134643	-3.398835	-0.243712
H	1.129229	-2.672726	-1.239844
H	-0.566449	-2.314744	-1.554016
H	-3.954478	0.221140	-1.630379
H	-4.299065	-1.498468	-1.884909
H	-4.830301	-0.705582	-0.390636

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	1.923389
P2	O3	1.633583
P2	O5	1.608826
P2	N7	1.635158
O3	C10	1.380263
O4	C8	1.446925
O4	C15	1.329439
O5	C17	1.431444
O6	C15	1.212950
N7	H21	1.009781
N7	C9	1.460511
C8	C12	1.512917
C8	H18	1.091768
C8	C11	1.515105
C9	C13	1.514247
C9	H20	1.089276
C9	H19	1.093130
C10	C16	1.483948
C10	C14	1.338207
C11	H23	1.090243
C11	H22	1.090846
C11	H24	1.089588
C12	H27	1.090948
C12	H26	1.089711
C12	H25	1.090417
C13	H28	1.091167
C13	H30	1.089838
C13	H29	1.089593
C14	H31	1.082147
C14	C15	1.465489
C16	H33	1.082239
C16	H34	1.091205
C16	H32	1.090432
C17	H35	1.090197
C17	H37	1.090531
C17	H36	1.086597

Solvation input


CPCM Dielectric	-0.03349957Eh
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	-1488.51947299	Eh
Nuclear Repulsion	1621.71913220	Eh
Electronic Energy	-3110.23860519	Eh
One Electron Energy	-5268.27173003	Eh
Two Electron Energy	2158.03312484	Eh
Potential Energy	-2972.25515109	Eh
Kinetic Energy	1483.73567810	Eh
Virial Ratio	2.00322416
Dispersion correction	-0.018586836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.09823	-18.63850	0.45973
y	12.51079	-10.55276	1.95803
z	-14.83082	12.63402	-2.19681
μ [Debye]			7.57063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51947299	Eh
Final Single Point Energy	-1488.53805983
CPCM Dielectric	-0.03349957	Eh
Nuclear Repulsion	1621.7191322	Eh
Dispersion correction	-0.018586836	Eh

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