Propetamphos_CONF468_octanol

Title:	Propetamphos_CONF468_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394759
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_CONF468_octanol
S	-2.207896	0.489352	1.930694
P	-2.303531	-0.229034	0.146035
O	-1.073832	-1.249595	-0.228104
O	3.014360	-0.056575	0.112620
O	-3.507312	-1.237704	-0.166768
O	2.566221	1.251151	-1.642862
N	-2.400716	0.865966	-1.060242
C	4.388006	0.393116	0.178688
C	-2.509404	2.311634	-0.936104
C	0.245266	-0.944567	0.018715
C	5.233954	-0.370830	-0.820311
C	4.837168	0.169149	1.606437
C	-1.359018	3.033267	-1.609978
C	0.841422	-0.084390	-0.817653
C	2.215496	0.430155	-0.822102
C	0.768134	-1.694419	1.187554
C	-3.692042	-2.425917	0.605377
H	4.420358	1.461668	-0.045243
H	-2.541275	2.559694	0.123689
H	-3.460683	2.635518	-1.364164
H	-2.424219	0.505793	-2.006786
H	4.910578	-0.205726	-1.847857
H	5.210359	-1.443073	-0.617980
H	6.270887	-0.040310	-0.747614
H	4.831287	-0.889817	1.871081
H	4.205925	0.707315	2.314532
H	5.856410	0.536371	1.728351
H	-1.499934	4.112541	-1.537250
H	-0.404470	2.785583	-1.144048
H	-1.295559	2.780409	-2.669882
H	0.247229	0.319063	-1.627687
H	1.837378	-1.596172	1.323530
H	0.526410	-2.753500	1.077262
H	0.265513	-1.346581	2.093523
H	-3.624012	-2.221710	1.675248
H	-4.689485	-2.796525	0.381207
H	-2.961412	-3.189230	0.336758

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	1.926196
P2	O3	1.641245
P2	O5	1.601359
P2	N7	1.632046
O3	C10	1.376220
O4	C8	1.446890
O4	C15	1.322420
O5	C17	1.429050
O6	C15	1.212720
N7	H21	1.013026
N7	C9	1.455053
C8	C12	1.513398
C8	H18	1.092243
C8	C11	1.515665
C9	H19	1.088903
C9	C13	1.515997
C9	H20	1.092276
C10	C14	1.339708
C10	C16	1.483864
C11	H23	1.091421
C11	H22	1.089808
C11	H24	1.090760
C12	H27	1.090215
C12	H26	1.090637
C12	H25	1.091549
C13	H29	1.090688
C13	H30	1.091495
C13	H28	1.090862
C14	H31	1.082587
C14	C15	1.467261
C16	H33	1.091901
C16	H32	1.082324
C16	H34	1.092886
C17	H37	1.090240
C17	H35	1.091308
C17	H36	1.087426

Solvation input


CPCM Dielectric	-0.02509117Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52714800	Eh
Nuclear Repulsion	1616.40247759	Eh
Electronic Energy	-3104.92962559	Eh
One Electron Energy	-5258.21671520	Eh
Two Electron Energy	2153.28708961	Eh
Potential Energy	-2972.27070637	Eh
Kinetic Energy	1483.74355837	Eh
Virial Ratio	2.00322400
Dispersion correction	-0.017486509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.61307	-17.49033	0.12275
y	1.22795	-2.42346	-1.19551
z	-1.06252	0.74111	-0.32140
μ [Debye]			3.16207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.527148	Eh
Final Single Point Energy	-1488.54463451
CPCM Dielectric	-0.02509117	Eh
Nuclear Repulsion	1616.40247759	Eh
Dispersion correction	-0.017486509	Eh

Report data

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