Propetamphos_CONF33_water

Title:	Propetamphos_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394570
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_CONF33_water
S	-2.528654	-0.949244	2.087754
P	-2.369296	-0.190127	0.325740
O	-0.848236	-0.178555	-0.296108
O	3.657406	-0.480674	-0.648815
O	-3.050938	-1.018727	-0.866514
O	3.126770	1.030858	0.912486
N	-2.929122	1.331768	0.171970
C	5.075038	-0.254845	-0.469599
C	-2.916388	2.120399	-1.056883
C	0.293440	0.337151	0.242879
C	5.735011	-0.664300	-1.767922
C	5.586411	-1.051292	0.714044
C	-4.241500	2.104236	-1.793653
C	1.423238	-0.191025	-0.257580
C	2.786432	0.206712	0.087798
C	0.147488	1.427398	1.239565
C	-2.805103	-2.418905	-1.027916
H	5.245649	0.810679	-0.302207
H	-2.117874	1.753187	-1.701001
H	-2.646045	3.143702	-0.793407
H	-3.563645	1.641652	0.895014
H	5.359081	-0.082125	-2.609606
H	5.582920	-1.723482	-1.980945
H	6.808415	-0.488827	-1.698973
H	5.428006	-2.120696	0.567465
H	5.110234	-0.755514	1.648412
H	6.658249	-0.885134	0.826226
H	-5.047753	2.477563	-1.160849
H	-4.187297	2.744634	-2.674681
H	-4.504981	1.099494	-2.124131
H	1.326924	-0.976457	-0.997003
H	1.110103	1.769066	1.597697
H	-0.436614	1.092512	2.098178
H	-0.378039	2.274494	0.796109
H	-2.910895	-2.949658	-0.080990
H	-3.548075	-2.792293	-1.727932
H	-1.809269	-2.599422	-1.433103

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	1.925188
P2	O3	1.643305
P2	O5	1.603959
P2	N7	1.628869
O3	C10	1.363776
O4	C8	1.446650
O4	C15	1.331801
O5	C17	1.430728
O6	C15	1.214560
N7	C9	1.460199
N7	H21	1.010663
C8	H18	1.092003
C8	C12	1.515533
C8	C11	1.512898
C9	H20	1.090713
C9	H19	1.089659
C9	C13	1.516250
C10	C16	1.484360
C10	C14	1.343828
C11	H24	1.089835
C11	H23	1.091044
C11	H22	1.090267
C12	H27	1.090427
C12	H26	1.089620
C12	H25	1.090964
C13	H30	1.090020
C13	H29	1.090531
C13	H28	1.090806
C14	C15	1.461430
C14	H31	1.083017
C16	H34	1.091056
C16	H32	1.082415
C16	H33	1.091119
C17	H37	1.090160
C17	H36	1.086945
C17	H35	1.090669

Solvation input


CPCM Dielectric	-0.02932580Eh
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	-1488.52178489	Eh
Nuclear Repulsion	1574.56892796	Eh
Electronic Energy	-3063.09071285	Eh
One Electron Energy	-5174.54492078	Eh
Two Electron Energy	2111.45420793	Eh
Potential Energy	-2972.26226199	Eh
Kinetic Energy	1483.74047710	Eh
Virial Ratio	2.00322247
Dispersion correction	-0.016265350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.28047	-13.81164	-0.53117
y	3.74440	-3.12098	0.62342
z	-10.86608	8.92359	-1.94249
μ [Debye]			5.35835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52178489	Eh
Final Single Point Energy	-1488.53805024
CPCM Dielectric	-0.0293258	Eh
Nuclear Repulsion	1574.56892796	Eh
Dispersion correction	-0.016265350	Eh

Report data

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