Propetamphos_CONF381_water

Title:	Propetamphos_CONF381_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394552
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_CONF381_water
S	-1.838877	0.178408	2.346130
P	-2.119136	0.083817	0.443138
O	-1.039400	-0.848796	-0.362223
O	3.159860	-0.207886	0.081086
O	-3.447766	-0.660901	-0.058228
O	2.848313	1.492377	-1.335182
N	-2.121477	1.531770	-0.310326
C	4.583817	0.044341	0.176489
C	-2.352544	1.741481	-1.736227
C	0.320863	-0.779458	-0.143466
C	5.307035	-0.560153	-1.009910
C	5.026914	-0.562597	1.489095
C	-3.776814	2.145631	-2.061375
C	0.981337	0.233179	-0.720640
C	2.411953	0.556240	-0.693916
C	0.796874	-1.918692	0.678392
C	-3.722783	-2.012782	0.321192
H	4.746295	1.123842	0.203129
H	-2.083255	0.831349	-2.271961
H	-1.658744	2.511254	-2.077583
H	-2.267868	2.334419	0.285542
H	4.993549	-0.120563	-1.955759
H	5.150556	-1.638744	-1.057976
H	6.377755	-0.382757	-0.905563
H	6.091350	-0.376874	1.631157
H	4.871448	-1.642503	1.504412
H	4.497823	-0.121837	2.334105
H	-4.485682	1.359997	-1.800968
H	-4.059487	3.052326	-1.524666
H	-3.874315	2.348222	-3.128585
H	0.409163	0.930120	-1.319318
H	0.412628	-1.813878	1.696033
H	1.874789	-2.004105	0.718563
H	0.387472	-2.847728	0.278532
H	-3.080982	-2.710011	-0.216906
H	-3.593010	-2.155808	1.394656
H	-4.759078	-2.209910	0.059944

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	1.925843
P2	O3	1.638354
P2	O5	1.603506
P2	N7	1.632263
O3	C10	1.379485
O4	C15	1.320561
O4	C8	1.449267
O5	C17	1.430796
O6	C15	1.215724
N7	C9	1.459645
N7	H21	1.010314
C8	H18	1.091985
C8	C11	1.515256
C8	C12	1.512496
C9	H19	1.089893
C9	C13	1.515785
C9	H20	1.091070
C10	C16	1.483203
C10	C14	1.339698
C11	H24	1.090321
C11	H23	1.090942
C11	H22	1.089102
C12	H25	1.089816
C12	H26	1.091147
C12	H27	1.090068
C13	H30	1.090636
C13	H28	1.089737
C13	H29	1.090897
C14	C15	1.466883
C14	H31	1.082370
C16	H34	1.091149
C16	H33	1.082040
C16	H32	1.092806
C17	H37	1.086746
C17	H36	1.090698
C17	H35	1.089764

Solvation input


CPCM Dielectric	-0.03048207Eh
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	-1488.52086684	Eh
Nuclear Repulsion	1606.86178326	Eh
Electronic Energy	-3095.38265010	Eh
One Electron Energy	-5239.11990734	Eh
Two Electron Energy	2143.73725724	Eh
Potential Energy	-2972.25864419	Eh
Kinetic Energy	1483.73777734	Eh
Virial Ratio	2.00322368
Dispersion correction	-0.017277936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.60578	-11.90389	-0.29812
y	-3.97791	2.83123	-1.14668
z	-6.71871	6.02540	-0.69331
μ [Debye]			3.48923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52086684	Eh
Final Single Point Energy	-1488.53814478
CPCM Dielectric	-0.03048207	Eh
Nuclear Repulsion	1606.86178326	Eh
Dispersion correction	-0.017277936	Eh

Report data

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