Propetamphos_CONF14_water

Title:	Propetamphos_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394667
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_CONF14_water
S	-1.411370	0.225718	2.333938
P	-1.998331	0.140529	0.505099
O	-1.271755	-1.024155	-0.403488
O	3.062710	0.566125	0.003691
O	-3.506946	-0.344180	0.264486
O	3.016164	-1.469036	-0.925408
N	-1.837314	1.517615	-0.355578
C	4.508315	0.601470	0.009608
C	-2.243064	1.695634	-1.748487
C	0.050952	-1.244790	-0.624576
C	5.037329	-0.138612	1.222030
C	4.896102	2.063979	0.012718
C	-3.609474	2.333695	-1.902607
C	0.989321	-0.346922	-0.280121
C	2.431939	-0.515298	-0.452652
C	0.224853	-2.568177	-1.276788
C	-3.985957	-1.578333	0.807389
H	4.880312	0.133485	-0.904221
H	-2.215280	0.727903	-2.248661
H	-1.486065	2.310468	-2.236732
H	-1.755131	2.365333	0.189268
H	6.126532	-0.089087	1.231668
H	4.758313	-1.192012	1.217493
H	4.673944	0.312001	2.146848
H	4.532404	2.575194	0.905348
H	4.512703	2.582355	-0.866474
H	5.982509	2.149646	-0.001151
H	-4.396717	1.705378	-1.486827
H	-3.648300	3.303665	-1.405097
H	-3.829912	2.494177	-2.958581
H	0.696585	0.584948	0.182408
H	-0.126894	-3.356231	-0.607741
H	1.252569	-2.774410	-1.544683
H	-0.388038	-2.616454	-2.178767
H	-5.070931	-1.551221	0.746530
H	-3.616602	-2.427330	0.232303
H	-3.691518	-1.691868	1.851513

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	1.922611
P2	O3	1.646187
P2	O5	1.602734
P2	N7	1.631888
O3	C10	1.359086
O4	C8	1.446049
O4	C15	1.332515
O5	C17	1.430849
O6	C15	1.214262
N7	H21	1.011057
N7	C9	1.461684
C8	H18	1.092005
C8	C12	1.513050
C8	C11	1.515765
C9	H19	1.089701
C9	H20	1.090620
C9	C13	1.515899
C10	C16	1.485589
C10	C14	1.343634
C11	H22	1.090371
C11	H23	1.089735
C11	H24	1.091050
C12	H25	1.091057
C12	H26	1.090269
C12	H27	1.089868
C13	H28	1.089682
C13	H30	1.090609
C13	H29	1.090810
C14	C15	1.462622
C14	H31	1.080745
C16	H32	1.091961
C16	H33	1.081896
C16	H34	1.091573
C17	H37	1.090770
C17	H35	1.087018
C17	H36	1.089928

Solvation input


CPCM Dielectric	-0.02985287Eh
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	-1488.52327923	Eh
Nuclear Repulsion	1602.73038675	Eh
Electronic Energy	-3091.25366598	Eh
One Electron Energy	-5231.11836369	Eh
Two Electron Energy	2139.86469771	Eh
Potential Energy	-2972.25604104	Eh
Kinetic Energy	1483.73276181	Eh
Virial Ratio	2.00322869
Dispersion correction	-0.016391965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.90829	-9.99627	-1.08798
y	4.68075	-3.84145	0.83930
z	-8.42234	7.06233	-1.36001
μ [Debye]			4.91411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52327923	Eh
Final Single Point Energy	-1488.53967119
CPCM Dielectric	-0.02985287	Eh
Nuclear Repulsion	1602.73038675	Eh
Dispersion correction	-0.016391965	Eh

Report data

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