Propetamphos_CONF413_water

Title:	Propetamphos_CONF413_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394543
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_CONF413_water
S	-2.092530	-1.602310	-1.751044
P	-2.082372	-0.239551	-0.389351
O	-1.166832	-0.556431	0.923945
O	3.222058	0.663983	0.309050
O	-1.407092	1.151869	-0.819904
O	3.063718	-1.531420	0.714521
N	-3.563655	0.097093	0.233357
C	4.662074	0.605088	0.176226
C	-3.824859	0.836250	1.472437
C	0.129126	-1.028867	0.851381
C	5.169288	1.999828	0.470607
C	5.037480	0.137244	-1.215287
C	-3.209500	2.220417	1.517666
C	1.107377	-0.139395	0.644199
C	2.540172	-0.447439	0.566616
C	0.198120	-2.491711	1.078702
C	-1.768263	1.781505	-2.050632
H	5.057263	-0.087340	0.922565
H	-3.505870	0.260014	2.344712
H	-4.907895	0.926982	1.538049
H	-4.237801	-0.634304	0.051846
H	4.897338	2.322463	1.475905
H	4.783400	2.727396	-0.244893
H	6.256653	2.010492	0.402594
H	4.637351	0.808500	-1.976632
H	4.683740	-0.872163	-1.422691
H	6.123265	0.130585	-1.313073
H	-2.123082	2.196741	1.591196
H	-3.486745	2.811958	0.644876
H	-3.578452	2.738559	2.402505
H	0.842139	0.902687	0.525728
H	1.212615	-2.867662	1.112227
H	-0.345413	-3.008813	0.284821
H	-0.299454	-2.738243	2.018606
H	-1.076323	2.607348	-2.195943
H	-1.677145	1.088872	-2.888584
H	-2.786853	2.168906	-2.012189

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	1.926505
P2	N7	1.641735
P2	O3	1.631984
P2	O5	1.605437
O3	C10	1.381292
O4	C8	1.447328
O4	C15	1.329123
O5	C17	1.428838
O6	C15	1.212844
N7	H21	1.011119
N7	C9	1.466254
C8	C12	1.515294
C8	C11	1.513019
C8	H18	1.092086
C9	H19	1.093008
C9	H20	1.088809
C9	C13	1.515464
C10	C16	1.482008
C10	C14	1.338305
C11	H24	1.089542
C11	H22	1.090263
C11	H23	1.090965
C12	H25	1.091024
C12	H26	1.089519
C12	H27	1.090200
C13	H29	1.090205
C13	H28	1.089161
C13	H30	1.089742
C14	C15	1.467587
C14	H31	1.081814
C16	H34	1.091686
C16	H32	1.082434
C16	H33	1.092277
C17	H36	1.090966
C17	H37	1.090451
C17	H35	1.087158

Solvation input


CPCM Dielectric	-0.02827167Eh
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	-1488.52000339	Eh
Nuclear Repulsion	1605.85775934	Eh
Electronic Energy	-3094.37776273	Eh
One Electron Energy	-5237.56337814	Eh
Two Electron Energy	2143.18561541	Eh
Potential Energy	-2972.25468227	Eh
Kinetic Energy	1483.73467889	Eh
Virial Ratio	2.00322519
Dispersion correction	-0.016686883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.20260	-12.25301	-1.05041
y	13.32740	-11.24533	2.08207
z	3.56688	-2.80530	0.76158
μ [Debye]			6.23563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52000339	Eh
Final Single Point Energy	-1488.53669027
CPCM Dielectric	-0.02827167	Eh
Nuclear Repulsion	1605.85775934	Eh
Dispersion correction	-0.016686883	Eh

Report data

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