Propetamphos_CONF92_water

Title:	Propetamphos_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394470
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_CONF92_water
S	-1.434607	1.083288	1.589525
P	-2.089712	0.024426	0.119542
O	-1.057349	-0.178616	-1.134079
O	3.242251	0.240189	0.430336
O	-2.370114	-1.524802	0.425361
O	3.014673	-1.658519	-0.733179
N	-3.461096	0.595292	-0.580003
C	4.635199	-0.019323	0.721118
C	-3.739959	2.022149	-0.720375
C	0.170498	-0.802143	-1.052752
C	4.946205	0.741077	1.991886
C	5.500199	0.422000	-0.442950
C	-2.910414	2.715646	-1.783655
C	1.170215	-0.144308	-0.453310
C	2.545845	-0.628790	-0.295919
C	0.169595	-2.123091	-1.727217
C	-3.151331	-1.909771	1.560186
H	4.767116	-1.088737	0.898488
H	-3.587438	2.493853	0.249535
H	-4.801238	2.115630	-0.947827
H	-3.813139	0.033153	-1.347548
H	5.983906	0.566133	2.274493
H	4.318164	0.411798	2.819989
H	4.812762	1.815807	1.859742
H	5.380669	1.488603	-0.639118
H	5.273647	-0.126090	-1.357057
H	6.548404	0.241798	-0.203623
H	-1.848559	2.701598	-1.533789
H	-3.037731	2.241547	-2.757580
H	-3.214170	3.758714	-1.877709
H	0.961667	0.831360	-0.035216
H	1.149007	-2.584126	-1.746051
H	-0.182622	-2.009646	-2.754399
H	-0.525359	-2.798873	-1.225482
H	-3.037081	-2.984912	1.670862
H	-2.799925	-1.418533	2.468141
H	-4.204271	-1.674381	1.407113

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	1.926448
P2	N7	1.641933
P2	O5	1.603826
P2	O3	1.636632
O3	C10	1.379496
O4	C8	1.446446
O4	C15	1.329493
O5	C17	1.430500
O6	C15	1.212987
N7	C9	1.460613
N7	H21	1.014426
C8	H18	1.092020
C8	C12	1.515931
C8	C11	1.513203
C9	H20	1.089397
C9	H19	1.089262
C9	C13	1.516459
C10	C16	1.483175
C10	C14	1.338474
C11	H24	1.091015
C11	H22	1.089631
C11	H23	1.090236
C12	H27	1.090176
C12	H25	1.091060
C12	H26	1.089642
C13	H28	1.090947
C13	H30	1.090461
C13	H29	1.090646
C14	C15	1.466919
C14	H31	1.081768
C16	H33	1.091801
C16	H32	1.082661
C16	H34	1.091504
C17	H35	1.086844
C17	H37	1.089735
C17	H36	1.090497

Solvation input


CPCM Dielectric	-0.02927334Eh
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	-1488.52047932	Eh
Nuclear Repulsion	1598.61039312	Eh
Electronic Energy	-3087.13087244	Eh
One Electron Energy	-5223.29245279	Eh
Two Electron Energy	2136.16158034	Eh
Potential Energy	-2972.26162281	Eh
Kinetic Energy	1483.74114349	Eh
Virial Ratio	2.00322114
Dispersion correction	-0.016095046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.16359	-10.81209	-1.64849
y	3.59332	-3.73027	-0.13695
z	-2.84606	2.12702	-0.71905
μ [Debye]			4.58463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52047932	Eh
Final Single Point Energy	-1488.53657437
CPCM Dielectric	-0.02927334	Eh
Nuclear Repulsion	1598.61039312	Eh
Dispersion correction	-0.016095046	Eh

Report data

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