Propetamphos_CONF35_water

Title:	Propetamphos_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394563
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_CONF35_water
S	-1.568242	0.094321	2.416349
P	-2.146420	0.035343	0.583043
O	-1.384479	-1.083231	-0.354773
O	2.882518	0.681496	0.038417
O	-3.637736	-0.490047	0.327527
O	2.899516	-1.275905	-1.046059
N	-2.033420	1.435990	-0.239130
C	4.318542	0.818542	-0.044163
C	-2.336318	1.627422	-1.654315
C	-0.062355	-1.220628	-0.632868
C	4.980716	0.026659	1.065641
C	4.604781	2.301242	0.057176
C	-1.273468	2.468801	-2.331294
C	0.848517	-0.316318	-0.234327
C	2.288916	-0.393733	-0.477452
C	0.148802	-2.468811	-1.410654
C	-4.069390	-1.758189	0.830143
H	4.655993	0.451968	-1.016004
H	-3.316931	2.094774	-1.764692
H	-2.399819	0.653212	-2.137811
H	-1.921234	2.274355	0.312429
H	4.774331	-1.040673	0.991356
H	4.652774	0.375790	2.045933
H	6.061799	0.156092	1.009404
H	4.262272	2.711999	1.008219
H	4.131488	2.857373	-0.752464
H	5.679471	2.468857	-0.010629
H	-0.305092	1.968223	-2.318422
H	-1.547723	2.654166	-3.370127
H	-1.163715	3.437173	-1.840529
H	0.532292	0.552065	0.325806
H	-0.480488	-2.457772	-2.302465
H	-0.157008	-3.329947	-0.812915
H	1.178186	-2.605649	-1.713921
H	-3.768379	-1.894521	1.869539
H	-5.154005	-1.769848	0.770091
H	-3.669229	-2.572194	0.227497

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	1.923221
P2	O3	1.646591
P2	O5	1.601670
P2	N7	1.628051
O3	C10	1.358023
O4	C8	1.444910
O4	C15	1.332142
O5	C17	1.430780
O6	C15	1.214238
N7	H21	1.009782
N7	C9	1.459843
C8	H18	1.092119
C8	C12	1.513473
C8	C11	1.515658
C9	H20	1.089443
C9	H19	1.091880
C9	C13	1.515213
C10	C16	1.485766
C10	C14	1.343986
C11	H23	1.091059
C11	H24	1.090255
C11	H22	1.089638
C12	H25	1.091108
C12	H26	1.090323
C12	H27	1.089794
C13	H30	1.091165
C13	H29	1.090298
C13	H28	1.090182
C14	C15	1.462823
C14	H31	1.080665
C16	H33	1.091956
C16	H34	1.081816
C16	H32	1.091538
C17	H35	1.090659
C17	H36	1.086339
C17	H37	1.088997

Solvation input


CPCM Dielectric	-0.02997440Eh
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	-1488.52345211	Eh
Nuclear Repulsion	1612.79304456	Eh
Electronic Energy	-3101.31649667	Eh
One Electron Energy	-5251.13382429	Eh
Two Electron Energy	2149.81732761	Eh
Potential Energy	-2972.26837441	Eh
Kinetic Energy	1483.74492229	Eh
Virial Ratio	2.00322059
Dispersion correction	-0.016782823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.73820	-14.70750	-0.96930
y	5.88248	-5.02748	0.85500
z	-10.01206	8.60714	-1.40492
μ [Debye]			4.85235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52345211	Eh
Final Single Point Energy	-1488.54023494
CPCM Dielectric	-0.0299744	Eh
Nuclear Repulsion	1612.79304456	Eh
Dispersion correction	-0.016782823	Eh

Report data

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