Propetamphos_CONF310_water

Title:	Propetamphos_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394583
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_CONF310_water
S	-2.079542	0.662629	1.907602
P	-2.269762	-0.183483	0.190421
O	-1.044110	-1.208776	-0.210855
O	3.059143	-0.264099	-0.156998
O	-3.454708	-1.253465	0.058301
O	2.479292	1.889697	-0.332177
N	-2.445307	0.800808	-1.097782
C	4.473197	0.043792	-0.148799
C	-2.772804	2.220266	-1.062119
C	0.291053	-0.960127	-0.260527
C	5.176205	-1.200672	-0.645453
C	4.908420	0.433234	1.249413
C	-1.833547	3.034568	-1.927654
C	0.775304	0.294119	-0.231720
C	2.173010	0.714609	-0.249883
C	1.049835	-2.243185	-0.353545
C	-3.573777	-2.342986	0.978979
H	4.661321	0.866248	-0.841876
H	-2.713859	2.554261	-0.027507
H	-3.805852	2.368117	-1.384075
H	-2.462092	0.368531	-2.014179
H	6.250357	-1.020372	-0.681307
H	4.851545	-1.469711	-1.650971
H	5.002395	-2.050804	0.016125
H	4.397047	1.326540	1.606905
H	5.978005	0.644653	1.250916
H	4.726635	-0.377422	1.956641
H	-0.803089	2.955638	-1.579050
H	-1.867748	2.708937	-2.968451
H	-2.121126	4.085891	-1.900896
H	0.094969	1.133646	-0.195367
H	1.539163	-2.472922	0.593945
H	1.817660	-2.208032	-1.121906
H	0.372554	-3.062536	-0.584528
H	-2.838670	-3.118110	0.763199
H	-3.453796	-2.006388	2.009547
H	-4.572265	-2.753704	0.854763

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	1.923746
P2	N7	1.630678
P2	O3	1.647565
P2	O5	1.602003
O3	C10	1.359027
O4	C8	1.447209
O4	C15	1.323529
O5	C17	1.431391
O6	C15	1.217133
N7	C9	1.457185
N7	H21	1.013375
C8	C12	1.515282
C8	H18	1.091870
C8	C11	1.513135
C9	H20	1.092110
C9	H19	1.088783
C9	C13	1.514742
C10	C16	1.493533
C10	C14	1.344791
C11	H22	1.089769
C11	H23	1.090345
C11	H24	1.091155
C12	H26	1.090281
C12	H25	1.089632
C12	H27	1.091046
C13	H28	1.090687
C13	H30	1.090274
C13	H29	1.091084
C14	C15	1.459700
C14	H31	1.081195
C16	H34	1.087841
C16	H32	1.090852
C16	H33	1.086816
C17	H35	1.089844
C17	H36	1.090763
C17	H37	1.086783

Solvation input


CPCM Dielectric	-0.03347086Eh
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	-1488.51878725	Eh
Nuclear Repulsion	1611.52629067	Eh
Electronic Energy	-3100.04507792	Eh
One Electron Energy	-5248.62446789	Eh
Two Electron Energy	2148.57938997	Eh
Potential Energy	-2972.25828995	Eh
Kinetic Energy	1483.73950271	Eh
Virial Ratio	2.00322111
Dispersion correction	-0.017113740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.93183	-17.05338	-0.12156
y	-2.04586	-0.11859	-2.16445
z	-6.00488	4.46116	-1.54372
μ [Debye]			6.76457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51878725	Eh
Final Single Point Energy	-1488.53590099
CPCM Dielectric	-0.03347086	Eh
Nuclear Repulsion	1611.52629067	Eh
Dispersion correction	-0.017113740	Eh

Report data

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