Propetamphos_CONF86_water

Title:	Propetamphos_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394477
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_CONF86_water
S	-2.641624	0.715120	1.852535
P	-2.349858	-0.194848	0.179795
O	-0.793267	-0.595787	-0.143246
O	3.719053	-0.877775	-0.055633
O	-2.961382	-1.672852	0.086067
O	3.117056	1.262260	-0.326306
N	-2.851390	0.573191	-1.170672
C	5.126000	-0.551731	-0.065989
C	-3.964295	1.509867	-1.250250
C	0.314107	0.198354	-0.198243
C	5.847648	-1.809439	-0.501536
C	5.560115	-0.087918	1.310979
C	-3.693663	2.571232	-2.296809
C	1.472790	-0.473905	-0.093117
C	2.816159	0.095625	-0.172938
C	0.111322	1.654591	-0.405144
C	-2.783754	-2.630481	1.133649
H	5.304242	0.238334	-0.798905
H	-4.090669	1.970337	-0.271091
H	-4.894934	0.984367	-1.478386
H	-2.557185	0.173228	-2.054323
H	5.527343	-2.134007	-1.491896
H	5.685757	-2.627777	0.201836
H	6.919048	-1.616397	-0.546779
H	6.625426	0.143051	1.298927
H	5.394766	-0.867697	2.056045
H	5.033170	0.811446	1.628881
H	-4.541800	3.251409	-2.369260
H	-2.807777	3.155326	-2.046649
H	-3.541587	2.126118	-3.281365
H	1.420839	-1.545694	0.053138
H	-0.507878	2.074132	0.389736
H	-0.405534	1.836053	-1.348349
H	1.053526	2.187027	-0.418663
H	-1.776785	-3.048039	1.113647
H	-2.972023	-2.186671	2.111684
H	-3.504331	-3.425657	0.959768

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	1.926455
P2	O3	1.639537
P2	N7	1.632538
P2	O5	1.602262
O3	C10	1.363804
O4	C8	1.444269
O4	C15	1.332849
O5	C17	1.430396
O6	C15	1.214536
N7	H21	1.013591
N7	C9	1.456795
C8	C12	1.516450
C8	C11	1.514036
C8	H18	1.092309
C9	H20	1.092834
C9	H19	1.089383
C9	C13	1.514933
C10	C16	1.484775
C10	C14	1.343700
C11	H24	1.089592
C11	H22	1.090299
C11	H23	1.091154
C12	H27	1.089765
C12	H25	1.090128
C12	H26	1.091109
C13	H30	1.091148
C13	H28	1.089599
C13	H29	1.090202
C14	H31	1.082969
C14	C15	1.461293
C16	H33	1.090736
C16	H34	1.082321
C16	H32	1.091447
C17	H35	1.090294
C17	H36	1.090397
C17	H37	1.087093

Solvation input


CPCM Dielectric	-0.02936162Eh
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	-1488.51944188	Eh
Nuclear Repulsion	1565.94609080	Eh
Electronic Energy	-3054.46553268	Eh
One Electron Energy	-5157.28304665	Eh
Two Electron Energy	2102.81751397	Eh
Potential Energy	-2972.26250587	Eh
Kinetic Energy	1483.74306399	Eh
Virial Ratio	2.00321914
Dispersion correction	-0.015794834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.30388	-13.76143	-0.45755
y	1.40721	-2.48013	-1.07291
z	-6.42908	4.88132	-1.54776
μ [Debye]			4.92614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51944188	Eh
Final Single Point Energy	-1488.53523672
CPCM Dielectric	-0.02936162	Eh
Nuclear Repulsion	1565.9460908	Eh
Dispersion correction	-0.015794834	Eh

Report data

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