Propetamphos_CONF151_octanol

Title:	Propetamphos_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394874
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_CONF151_octanol
S	-1.524156	-0.271909	2.431700
P	-2.064857	0.090362	0.622993
O	-1.344606	-0.874664	-0.499235
O	3.015913	0.480366	0.288864
O	-3.578732	-0.249981	0.231462
O	2.940402	-1.379342	-0.951701
N	-1.851451	1.633731	0.120638
C	4.459119	0.509827	0.275964
C	-2.460996	2.256266	-1.057809
C	-0.024143	-1.093554	-0.720661
C	4.875979	1.250826	1.528584
C	4.952238	1.182980	-0.989516
C	-2.148567	1.553217	-2.364134
C	0.927484	-0.304588	-0.193633
C	2.371253	-0.492471	-0.352859
C	0.139130	-2.276919	-1.605338
C	-4.135146	-1.546554	0.467297
H	4.837549	-0.513895	0.322076
H	-2.060943	3.268703	-1.095419
H	-3.543266	2.349194	-0.933498
H	-1.620747	2.274184	0.867939
H	4.507950	0.753832	2.427121
H	4.513906	2.280708	1.529187
H	5.964322	1.279912	1.591028
H	6.042285	1.224146	-0.982177
H	4.580206	2.206490	-1.063427
H	4.652596	0.641094	-1.886768
H	-1.073980	1.436454	-2.509269
H	-2.619819	0.573919	-2.439719
H	-2.532156	2.155199	-3.188938
H	0.646271	0.543094	0.415519
H	-0.473991	-2.153481	-2.500445
H	-0.218011	-3.173595	-1.093260
H	1.166521	-2.436586	-1.906650
H	-3.767785	-2.271187	-0.261208
H	-3.907032	-1.898545	1.474924
H	-5.214363	-1.453061	0.363447

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	1.922243
P2	O3	1.646035
P2	O5	1.600296
P2	N7	1.637037
O3	C10	1.356674
O4	C15	1.331843
O4	C8	1.443564
O5	C17	1.430495
O6	C15	1.212057
N7	C9	1.465548
N7	H21	1.010872
C8	H18	1.092402
C8	C11	1.513905
C8	C12	1.515830
C9	H20	1.093342
C9	H19	1.089259
C9	C13	1.516039
C10	C16	1.486494
C10	C14	1.343808
C11	H23	1.091675
C11	H24	1.090521
C11	H22	1.090787
C12	H25	1.090849
C12	H26	1.091533
C12	H27	1.090177
C13	H29	1.089411
C13	H30	1.090791
C13	H28	1.090612
C14	H31	1.081070
C14	C15	1.464623
C16	H33	1.092612
C16	H34	1.082504
C16	H32	1.091957
C17	H37	1.088226
C17	H36	1.091442
C17	H35	1.091223

Solvation input


CPCM Dielectric	-0.02475094Eh
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	-1488.53033197	Eh
Nuclear Repulsion	1616.08763570	Eh
Electronic Energy	-3104.61796767	Eh
One Electron Energy	-5257.81205454	Eh
Two Electron Energy	2153.19408687	Eh
Potential Energy	-2972.25511718	Eh
Kinetic Energy	1483.72478521	Eh
Virial Ratio	2.00323884
Dispersion correction	-0.017077063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.46170	-12.50145	-1.03976
y	6.28654	-5.08145	1.20510
z	-11.65885	10.50112	-1.15774
μ [Debye]			5.00270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53033197	Eh
Final Single Point Energy	-1488.54740903
CPCM Dielectric	-0.02475094	Eh
Nuclear Repulsion	1616.0876357	Eh
Dispersion correction	-0.017077063	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License