Propetamphos_CONF56_octanol

Title:	Propetamphos_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394742
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_CONF56_octanol
S	-1.214765	2.458133	-1.028521
P	-1.801883	0.711724	-0.475321
O	-1.065557	-0.569274	-1.181468
O	3.206703	0.130416	0.466735
O	-1.523113	0.300390	1.051848
O	2.976124	-1.934315	-0.362587
N	-3.372653	0.413167	-0.790358
C	4.566168	-0.116267	0.883952
C	-4.115130	-0.774754	-0.387997
C	0.175139	-1.086803	-0.962162
C	4.578266	-0.829964	2.222423
C	5.237720	1.238996	0.946747
C	-5.105431	-0.494774	0.726117
C	1.164172	-0.354496	-0.427187
C	2.514857	-0.838437	-0.128157
C	0.206097	-2.501934	-1.415034
C	-1.764088	1.256518	2.086336
H	5.064444	-0.732009	0.131409
H	-3.411684	-1.547089	-0.075893
H	-4.631378	-1.171823	-1.263724
H	-3.879965	1.122429	-1.298417
H	4.108175	-1.811959	2.170606
H	4.068325	-0.241717	2.987521
H	5.608717	-0.978489	2.547890
H	6.277613	1.118675	1.250924
H	4.752227	1.894672	1.671893
H	5.232858	1.734332	-0.024869
H	-5.673277	-1.395610	0.963204
H	-4.597183	-0.169502	1.634855
H	-5.817404	0.280088	0.437969
H	0.985245	0.683198	-0.176061
H	-0.109255	-2.563091	-2.458648
H	-0.503760	-3.091548	-0.830506
H	1.187753	-2.949049	-1.323846
H	-1.048499	2.077296	2.031250
H	-2.776603	1.660849	2.038609
H	-1.636448	0.734132	3.031804

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	1.923716
P2	O5	1.605974
P2	N7	1.629633
P2	O3	1.637613
O3	C10	1.362079
O4	C8	1.443284
O4	C15	1.330873
O5	C17	1.429131
O6	C15	1.211888
N7	H21	1.009228
N7	C9	1.457506
C8	C12	1.513824
C8	H18	1.092583
C8	C11	1.516909
C9	H19	1.090297
C9	H20	1.091363
C9	C13	1.516685
C10	C14	1.341886
C10	C16	1.486152
C11	H22	1.089947
C11	H24	1.090788
C11	H23	1.091535
C12	H26	1.091536
C12	H25	1.090128
C12	H27	1.090605
C13	H29	1.090836
C13	H30	1.091030
C13	H28	1.090947
C14	H31	1.082538
C14	C15	1.465595
C16	H32	1.091933
C16	H34	1.082532
C16	H33	1.092344
C17	H35	1.090311
C17	H37	1.087699
C17	H36	1.091306

Solvation input


CPCM Dielectric	-0.02569893Eh
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	-1488.53171259	Eh
Nuclear Repulsion	1600.76513412	Eh
Electronic Energy	-3089.29684671	Eh
One Electron Energy	-5227.15860353	Eh
Two Electron Energy	2137.86175682	Eh
Potential Energy	-2972.27058927	Eh
Kinetic Energy	1483.73887669	Eh
Virial Ratio	2.00323024
Dispersion correction	-0.016483290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15310	-5.97341	-1.82032
y	-6.64330	6.18218	-0.46112
z	13.25807	-11.98176	1.27631
μ [Debye]			5.77114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53171259	Eh
Final Single Point Energy	-1488.54819588
CPCM Dielectric	-0.02569893	Eh
Nuclear Repulsion	1600.76513412	Eh
Dispersion correction	-0.016483290	Eh

Report data

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