Propetamphos_CONF180_water

Title:	Propetamphos_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394646
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_CONF180_water
S	-3.950530	-0.790675	-0.047973
P	-2.125663	-0.259698	-0.332263
O	-1.156354	-1.260430	0.537449
O	3.035292	0.423847	-0.502294
O	-1.503687	-0.511775	-1.787620
O	3.041430	-0.629286	1.473131
N	-1.802806	1.314439	0.001866
C	4.452551	0.701837	-0.435147
C	-2.415795	2.025441	1.121200
C	0.147124	-1.121121	0.915493
C	4.677053	1.964929	-1.237332
C	5.230413	-0.479144	-0.980899
C	-1.922720	1.582446	2.485494
C	1.032948	-0.449149	0.162250
C	2.449013	-0.255841	0.481669
C	0.365904	-1.823219	2.205929
C	-2.138996	0.051163	-2.941072
H	4.732341	0.882211	0.604571
H	-3.496286	1.904571	1.050203
H	-2.208570	3.083740	0.968637
H	-0.885626	1.654724	-0.259786
H	4.391542	1.834721	-2.282240
H	5.734338	2.227487	-1.210363
H	4.117200	2.804904	-0.825532
H	6.298090	-0.263710	-0.936547
H	4.971061	-0.673042	-2.022675
H	5.054213	-1.387543	-0.405102
H	-0.838713	1.671510	2.564114
H	-2.367359	2.203072	3.264098
H	-2.199037	0.547641	2.692756
H	0.725230	-0.027888	-0.784889
H	-0.168017	-1.297491	3.001044
H	1.410723	-1.892763	2.477491
H	-0.051331	-2.829705	2.151872
H	-3.197458	-0.208483	-2.971327
H	-2.031586	1.134737	-2.959329
H	-1.642752	-0.372911	-3.809348

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	1.921691
P2	O3	1.642383
P2	O5	1.602642
P2	N7	1.641276
O3	C10	1.364324
O4	C15	1.331872
O4	C8	1.445825
O5	C17	1.432120
O6	C15	1.213843
N7	C9	1.460886
N7	H21	1.012657
C8	H18	1.091710
C8	C11	1.513044
C8	C12	1.515794
C9	C13	1.516795
C9	H20	1.089135
C9	H19	1.089546
C10	C14	1.342984
C10	C16	1.485271
C11	H23	1.089732
C11	H24	1.090217
C11	H22	1.091010
C12	H25	1.090098
C12	H26	1.090943
C12	H27	1.089852
C13	H28	1.090497
C13	H29	1.090461
C13	H30	1.090931
C14	C15	1.464458
C14	H31	1.081306
C16	H34	1.090881
C16	H33	1.081771
C16	H32	1.092552
C17	H36	1.089038
C17	H37	1.086278
C17	H35	1.090263

Solvation input


CPCM Dielectric	-0.03280159Eh
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	-1488.52117726	Eh
Nuclear Repulsion	1612.23101841	Eh
Electronic Energy	-3100.75219566	Eh
One Electron Energy	-5249.33101352	Eh
Two Electron Energy	2148.57881785	Eh
Potential Energy	-2972.25400298	Eh
Kinetic Energy	1483.73282572	Eh
Virial Ratio	2.00322723
Dispersion correction	-0.017237805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.39057	-18.02646	1.36411
y	11.13105	-8.92566	2.20539
z	0.23980	-1.27415	-1.03435
μ [Debye]			7.09632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52117726	Eh
Final Single Point Energy	-1488.53841506
CPCM Dielectric	-0.03280159	Eh
Nuclear Repulsion	1612.23101841	Eh
Dispersion correction	-0.017237805	Eh

Report data

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