Propetamphos_CONF269_water

Title:	Propetamphos_CONF269_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394600
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_CONF269_water
S	-3.935715	-0.680548	0.178930
P	-2.099881	-0.128176	0.051707
O	-1.134041	-1.428487	0.310513
O	3.023790	0.404730	-0.628966
O	-1.646126	0.422069	-1.390385
O	3.187489	-1.335755	0.768220
N	-1.601463	1.006539	1.133021
C	4.456718	0.597779	-0.662677
C	-2.497684	2.078966	1.572282
C	0.220108	-1.501854	0.481378
C	4.918044	1.353019	0.567732
C	4.747330	1.354287	-1.940645
C	-2.783728	3.125997	0.513754
C	1.052981	-0.593727	-0.052589
C	2.509604	-0.583943	0.098878
C	0.549961	-2.704730	1.287594
C	-1.871764	-0.347652	-2.575304
H	4.942489	-0.379592	-0.704401
H	-2.027258	2.538377	2.440639
H	-3.423883	1.626658	1.923273
H	-0.641425	1.318641	1.027403
H	5.994884	1.513933	0.508955
H	4.718787	0.807951	1.489514
H	4.437746	2.330624	0.631707
H	4.397424	0.810066	-2.818219
H	5.823655	1.489981	-2.044069
H	4.285028	2.342675	-1.936410
H	-3.383243	3.933603	0.935127
H	-1.860814	3.561247	0.128446
H	-3.339633	2.706716	-0.326003
H	0.660218	0.204794	-0.667334
H	1.611644	-2.912003	1.320397
H	0.034572	-3.573522	0.875240
H	0.188227	-2.572375	2.309635
H	-2.908235	-0.681620	-2.634455
H	-1.658502	0.302596	-3.419506
H	-1.209392	-1.213063	-2.613673

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	1.921350
P2	N7	1.644761
P2	O5	1.608817
P2	O3	1.640316
O3	C10	1.366857
O4	C8	1.446267
O4	C15	1.331022
O5	C17	1.430879
O6	C15	1.213577
N7	H21	1.015005
N7	C9	1.465013
C8	C12	1.513262
C8	C11	1.515624
C8	H18	1.092231
C9	H19	1.089221
C9	H20	1.088863
C9	C13	1.516106
C10	C16	1.485159
C10	C14	1.342942
C11	H22	1.090382
C11	H23	1.089259
C11	H24	1.091096
C12	H26	1.089764
C12	H27	1.091170
C12	H25	1.090297
C13	H29	1.090722
C13	H28	1.090505
C13	H30	1.090880
C14	C15	1.464510
C14	H31	1.081578
C16	H34	1.092217
C16	H32	1.082224
C16	H33	1.091083
C17	H36	1.086729
C17	H35	1.090553
C17	H37	1.090479

Solvation input


CPCM Dielectric	-0.03054177Eh
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	-1488.51967032	Eh
Nuclear Repulsion	1605.15642890	Eh
Electronic Energy	-3093.67609922	Eh
One Electron Energy	-5235.13689696	Eh
Two Electron Energy	2141.46079774	Eh
Potential Energy	-2972.24199299	Eh
Kinetic Energy	1483.72232268	Eh
Virial Ratio	2.00323332
Dispersion correction	-0.016527477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.04265	-16.55734	1.48531
y	13.07656	-11.42378	1.65278
z	-3.15940	2.27951	-0.87990
μ [Debye]			6.07487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51967032	Eh
Final Single Point Energy	-1488.53619779
CPCM Dielectric	-0.03054177	Eh
Nuclear Repulsion	1605.1564289	Eh
Dispersion correction	-0.016527477	Eh

Report data

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