Propetamphos_CONF15_water

Title:	Propetamphos_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394663
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_CONF15_water
S	-1.411352	0.223977	2.334298
P	-1.997848	0.140166	0.505244
O	-1.271621	-1.024455	-0.403764
O	3.062495	0.566767	0.002193
O	-3.506649	-0.343420	0.263762
O	3.016690	-1.470388	-0.922614
N	-1.835772	1.517689	-0.354541
C	4.508075	0.602708	0.008170
C	-2.241754	1.696970	-1.747219
C	0.051110	-1.245166	-0.624738
C	5.037510	-0.135785	1.221379
C	4.895134	2.065416	0.009785
C	-3.607348	2.336988	-1.900423
C	0.989440	-0.347288	-0.280216
C	2.432115	-0.515742	-0.452111
C	0.225130	-2.568576	-1.276862
C	-3.986866	-1.577543	0.805688
H	4.880288	0.133951	-0.905185
H	-2.215476	0.729449	-2.247882
H	-1.484107	2.311020	-2.235457
H	-1.752887	2.364973	0.190884
H	6.126683	-0.085581	1.230936
H	4.759155	-1.189358	1.218014
H	4.673879	0.315619	2.145715
H	4.511332	2.582765	-0.869836
H	5.981495	2.151635	-0.004323
H	4.531304	2.577293	0.901985
H	-3.828051	2.498351	-2.956212
H	-4.395280	1.709553	-1.484602
H	-3.644594	3.306753	-1.402380
H	0.696597	0.584789	0.181815
H	-0.122487	-3.356998	-0.606070
H	1.252252	-2.772941	-1.548465
H	-0.391025	-2.618572	-2.176497
H	-5.071909	-1.548489	0.746766
H	-3.619921	-2.426270	0.228647
H	-3.690837	-1.693186	1.849132

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	1.922613
P2	O3	1.646221
P2	O5	1.602701
P2	N7	1.631891
O3	C10	1.359103
O4	C8	1.446039
O4	C15	1.332515
O5	C17	1.430857
O6	C15	1.214269
N7	H21	1.011063
N7	C9	1.461682
C8	H18	1.092013
C8	C12	1.513054
C8	C11	1.515767
C9	H19	1.089702
C9	H20	1.090625
C9	C13	1.515896
C10	C16	1.485585
C10	C14	1.343631
C11	H22	1.090371
C11	H23	1.089729
C11	H24	1.091050
C12	H27	1.091060
C12	H25	1.090269
C12	H26	1.089868
C13	H29	1.089687
C13	H28	1.090614
C13	H30	1.090815
C14	C15	1.462613
C14	H31	1.080739
C16	H32	1.091975
C16	H33	1.081902
C16	H34	1.091554
C17	H37	1.090771
C17	H35	1.087030
C17	H36	1.089937

Solvation input


CPCM Dielectric	-0.02985698Eh
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	-1488.52327436	Eh
Nuclear Repulsion	1602.75019915	Eh
Electronic Energy	-3091.27347352	Eh
One Electron Energy	-5231.15811532	Eh
Two Electron Energy	2139.88464181	Eh
Potential Energy	-2972.25595011	Eh
Kinetic Energy	1483.73267574	Eh
Virial Ratio	2.00322875
Dispersion correction	-0.016392460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.90824	-9.99661	-1.08837
y	4.70362	-3.86136	0.84226
z	-8.42889	7.06692	-1.36197
μ [Debye]			4.92147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52327436	Eh
Final Single Point Energy	-1488.53966682
CPCM Dielectric	-0.02985698	Eh
Nuclear Repulsion	1602.75019915	Eh
Dispersion correction	-0.016392460	Eh

Report data

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