Propetamphos_CONF479_water

Title:	Propetamphos_CONF479_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394528
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_CONF479_water
S	-1.878319	-0.663339	2.312919
P	-2.065620	-0.367247	0.423567
O	-0.872779	-1.001045	-0.515887
O	3.232251	-0.212591	-0.107267
O	-3.190098	-1.206224	-0.349129
O	2.692468	1.682478	0.952911
N	-2.283747	1.202223	0.010227
C	4.651295	0.054021	-0.014822
C	-2.299109	1.689882	-1.366941
C	0.454194	-0.716073	-0.504463
C	5.081922	0.985911	-1.129075
C	5.333134	-1.294121	-0.092350
C	-3.285794	2.827046	-1.531176
C	0.961575	0.278520	0.245347
C	2.364822	0.657614	0.384037
C	1.180907	-1.640871	-1.424203
C	-4.553297	-1.102519	0.072204
H	4.862178	0.508718	0.955194
H	-2.573693	0.868749	-2.028117
H	-1.297441	2.011237	-1.661429
H	-2.008850	1.882816	0.706165
H	4.597896	1.959797	-1.064041
H	4.864158	0.554295	-2.107453
H	6.158154	1.149942	-1.069004
H	5.136275	-1.789595	-1.044651
H	5.012134	-1.952943	0.714839
H	6.411062	-1.161787	-0.001855
H	-3.247287	3.211300	-2.550724
H	-4.305481	2.497054	-1.331178
H	-3.055226	3.653402	-0.857083
H	0.307446	0.901932	0.839424
H	1.705882	-2.414920	-0.862971
H	1.912508	-1.117299	-2.033074
H	0.475097	-2.134608	-2.088934
H	-4.656872	-1.313977	1.137235
H	-4.957823	-0.112778	-0.140972
H	-5.111681	-1.844624	-0.491877

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	1.921563
P2	O3	1.645340
P2	O5	1.601684
P2	N7	1.637579
O3	C10	1.357276
O4	C8	1.446829
O4	C15	1.323280
O5	C17	1.430590
O6	C15	1.217093
N7	H21	1.011486
N7	C9	1.461040
C8	C11	1.515064
C8	H18	1.091857
C8	C12	1.512746
C9	H20	1.092397
C9	C13	1.514484
C9	H19	1.089408
C10	C16	1.493079
C10	C14	1.344941
C11	H24	1.090316
C11	H22	1.089479
C11	H23	1.091301
C12	H27	1.089785
C12	H26	1.090248
C12	H25	1.091387
C13	H29	1.090255
C13	H28	1.090235
C13	H30	1.091067
C14	C15	1.460154
C14	H31	1.081413
C16	H32	1.090748
C16	H33	1.086320
C16	H34	1.088031
C17	H36	1.090263
C17	H35	1.090749
C17	H37	1.086600

Solvation input


CPCM Dielectric	-0.03520825Eh
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	-1488.52065452	Eh
Nuclear Repulsion	1603.42220193	Eh
Electronic Energy	-3091.94285645	Eh
One Electron Energy	-5232.04339765	Eh
Two Electron Energy	2140.10054120	Eh
Potential Energy	-2972.26734846	Eh
Kinetic Energy	1483.74669394	Eh
Virial Ratio	2.00321750
Dispersion correction	-0.017242081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.33952	-11.92818	-0.58867
y	5.45184	-5.33795	0.11390
z	-14.98429	12.43328	-2.55101
μ [Debye]			6.66085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52065452	Eh
Final Single Point Energy	-1488.5378966
CPCM Dielectric	-0.03520825	Eh
Nuclear Repulsion	1603.42220193	Eh
Dispersion correction	-0.017242081	Eh

Report data

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