Propetamphos_CONF41_water

Title:	Propetamphos_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394545
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_CONF41_water
S	-1.627674	-0.241103	2.429247
P	-2.150478	-0.052573	0.589126
O	-1.384292	-1.058106	-0.466954
O	2.892814	0.550733	0.293163
O	-3.640790	-0.503503	0.217495
O	2.916324	-1.227464	-1.065528
N	-1.993445	1.442832	-0.033310
C	4.331287	0.678860	0.255131
C	-2.237344	1.826399	-1.419666
C	-0.056382	-1.184627	-0.721427
C	4.722350	1.404952	1.524232
C	4.754997	1.428937	-0.992296
C	-1.115289	2.693242	-1.953778
C	0.854345	-0.352753	-0.187920
C	2.300616	-0.424866	-0.393993
C	0.161331	-2.335270	-1.636525
C	-4.127736	-1.810044	0.537023
H	4.776590	-0.318365	0.259402
H	-3.191582	2.351880	-1.496520
H	-2.330052	0.926038	-2.026124
H	-1.840368	2.193879	0.624282
H	5.806945	1.497404	1.569383
H	4.399569	0.861465	2.412634
H	4.299394	2.410053	1.558350
H	4.316514	2.427782	-1.016624
H	4.474202	0.904795	-1.905237
H	5.839507	1.539692	-0.997923
H	-0.164104	2.160986	-1.936323
H	-1.323914	2.985153	-2.982893
H	-1.007053	3.605376	-1.365542
H	0.533044	0.444096	0.467644
H	1.193252	-2.436228	-1.945403
H	-0.461168	-2.221659	-2.525420
H	-0.147798	-3.259357	-1.143445
H	-3.913893	-2.068934	1.574642
H	-5.204344	-1.789160	0.392238
H	-3.693961	-2.562647	-0.120414

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	1.922216
P2	O3	1.647253
P2	O5	1.600774
P2	N7	1.627367
O3	C10	1.357980
O4	C8	1.444669
O4	C15	1.332169
O5	C17	1.430477
O6	C15	1.214174
N7	C9	1.458970
N7	H21	1.009917
C8	C11	1.513525
C8	C12	1.515988
C8	H18	1.092140
C9	H20	1.089512
C9	C13	1.515157
C9	H19	1.092065
C10	C16	1.486197
C10	C14	1.343900
C11	H23	1.090332
C11	H22	1.089464
C11	H24	1.091001
C12	H27	1.090165
C12	H25	1.091124
C12	H26	1.089510
C13	H28	1.090117
C13	H29	1.089869
C13	H30	1.090745
C14	C15	1.462657
C14	H31	1.080725
C16	H34	1.092074
C16	H32	1.081878
C16	H33	1.091122
C17	H36	1.086501
C17	H35	1.090599
C17	H37	1.089401

Solvation input


CPCM Dielectric	-0.02988703Eh
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	-1488.52350114	Eh
Nuclear Repulsion	1614.31568642	Eh
Electronic Energy	-3102.83918755	Eh
One Electron Energy	-5254.14724750	Eh
Two Electron Energy	2151.30805995	Eh
Potential Energy	-2972.27496487	Eh
Kinetic Energy	1483.75146373	Eh
Virial Ratio	2.00321620
Dispersion correction	-0.016863203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.98250	-14.86870	-0.88620
y	8.58216	-7.52836	1.05380
z	-11.11359	9.79352	-1.32007
μ [Debye]			4.84839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52350114	Eh
Final Single Point Energy	-1488.54036434
CPCM Dielectric	-0.02988703	Eh
Nuclear Repulsion	1614.31568642	Eh
Dispersion correction	-0.016863203	Eh

Report data

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