Propetamphos_CONF20_octanol

Title:	Propetamphos_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394844
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_CONF20_octanol
S	-2.972934	-0.536839	1.707213
P	-2.357997	-0.160119	-0.076551
O	-0.765756	0.191878	-0.222981
O	3.745757	0.542219	-0.236805
O	-2.432005	-1.346420	-1.152085
O	3.144685	-1.342240	0.808157
N	-3.108399	1.102178	-0.808141
C	5.150195	0.269533	-0.045093
C	-3.572896	2.289045	-0.099313
C	0.348308	-0.493679	0.157895
C	5.849529	1.611371	-0.087945
C	5.649668	-0.678408	-1.118787
C	-2.467815	3.258810	0.277448
C	1.497915	0.158201	-0.086549
C	2.844116	-0.324608	0.221314
C	0.172369	-1.832609	0.775887
C	-3.646382	-2.082590	-1.314479
H	5.294271	-0.179818	0.940507
H	-4.113480	1.963868	0.789422
H	-4.302521	2.777130	-0.745280
H	-2.835055	1.270261	-1.770213
H	5.481193	2.281170	0.690195
H	5.721656	2.102128	-1.054607
H	6.918255	1.472354	0.075596
H	5.503934	-0.256839	-2.115249
H	5.151124	-1.647094	-1.077538
H	6.717645	-0.855028	-0.984013
H	-2.889495	4.153474	0.737771
H	-1.773324	2.815327	0.992571
H	-1.898579	3.572499	-0.599059
H	1.437052	1.132200	-0.557488
H	1.126441	-2.317541	0.939922
H	-0.435877	-2.479202	0.142456
H	-0.338385	-1.745920	1.736261
H	-3.423889	-2.915950	-1.977758
H	-4.004232	-2.473758	-0.360451
H	-4.424595	-1.463411	-1.764459

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	1.924027
P2	N7	1.640646
P2	O3	1.637246
P2	O5	1.602985
O3	C10	1.362422
O4	C8	1.443453
O4	C15	1.331998
O5	C17	1.429346
O6	C15	1.212560
N7	H21	1.014175
N7	C9	1.458372
C8	H18	1.092740
C8	C11	1.513748
C8	C12	1.516867
C9	C13	1.517761
C9	H20	1.089887
C9	H19	1.089872
C10	C16	1.485127
C10	C14	1.343985
C11	H23	1.091618
C11	H22	1.090781
C11	H24	1.090067
C12	H27	1.090841
C12	H25	1.091740
C12	H26	1.090229
C13	H28	1.090933
C13	H29	1.091053
C13	H30	1.091190
C14	H31	1.083588
C14	C15	1.462922
C16	H34	1.091193
C16	H32	1.082737
C16	H33	1.090541
C17	H36	1.091439
C17	H35	1.088086
C17	H37	1.091549

Solvation input


CPCM Dielectric	-0.02406622Eh
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	-1488.52940169	Eh
Nuclear Repulsion	1572.74631434	Eh
Electronic Energy	-3061.27571603	Eh
One Electron Energy	-5171.03166881	Eh
Two Electron Energy	2109.75595278	Eh
Potential Energy	-2972.26798157	Eh
Kinetic Energy	1483.73857987	Eh
Virial Ratio	2.00322889
Dispersion correction	-0.015871382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.20192	-14.90953	-0.70762
y	7.18990	-6.18886	1.00104
z	-5.99281	3.95486	-2.03795
μ [Debye]			6.04501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52940169	Eh
Final Single Point Energy	-1488.54527307
CPCM Dielectric	-0.02406622	Eh
Nuclear Repulsion	1572.74631434	Eh
Dispersion correction	-0.015871382	Eh

Report data

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