Propetamphos_CONF11_octanol

Title:	Propetamphos_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394900
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_CONF11_octanol
S	-2.470441	-0.045488	1.939220
P	-2.322592	-0.176445	0.025641
O	-0.801270	-0.054054	-0.566069
O	3.695189	0.500390	-0.391316
O	-2.733713	-1.570581	-0.653070
O	3.157058	-1.523399	0.393712
N	-3.161790	0.957304	-0.814952
C	5.107328	0.254784	-0.232333
C	-3.385810	2.312158	-0.323699
C	0.335612	-0.690524	-0.157740
C	5.529476	0.543781	1.195409
C	5.807313	1.149396	-1.233332
C	-2.157471	3.202859	-0.371819
C	1.460699	0.024803	-0.312829
C	2.823167	-0.447094	-0.051302
C	0.190501	-2.087068	0.326161
C	-4.045946	-2.095680	-0.447312
H	5.317233	-0.789515	-0.475468
H	-3.764787	2.245035	0.695962
H	-4.188439	2.738754	-0.925735
H	-3.094174	0.880885	-1.824058
H	5.331151	1.583545	1.462143
H	6.600730	0.369922	1.303237
H	5.020301	-0.099288	1.913370
H	5.621700	2.205467	-1.029312
H	5.489706	0.933403	-2.254283
H	6.883548	0.983783	-1.181139
H	-1.372596	2.834650	0.290858
H	-1.748687	3.263987	-1.381607
H	-2.410383	4.214786	-0.052371
H	1.372995	1.035342	-0.693504
H	1.144585	-2.507708	0.616911
H	-0.240058	-2.713531	-0.456639
H	-0.476128	-2.131776	1.189485
H	-4.104114	-3.025269	-1.008548
H	-4.228139	-2.304211	0.607940
H	-4.810117	-1.409580	-0.815481

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	1.923745
P2	O5	1.604146
P2	O3	1.636924
P2	N7	1.642022
O3	C10	1.365404
O4	C15	1.331825
O4	C8	1.442128
O5	C17	1.428293
O6	C15	1.211591
N7	H21	1.014252
N7	C9	1.458473
C8	H18	1.092582
C8	C11	1.516633
C8	C12	1.514037
C9	H19	1.089880
C9	C13	1.518052
C9	H20	1.090250
C10	C14	1.342224
C10	C16	1.485110
C11	H23	1.090614
C11	H22	1.091599
C11	H24	1.090076
C12	H27	1.090153
C12	H25	1.091495
C12	H26	1.090811
C13	H29	1.091106
C13	H30	1.090875
C13	H28	1.091214
C14	C15	1.465402
C14	H31	1.083418
C16	H33	1.091152
C16	H32	1.082474
C16	H34	1.091660
C17	H36	1.090979
C17	H37	1.090981
C17	H35	1.087430

Solvation input


CPCM Dielectric	-0.02442939Eh
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	-1488.53015663	Eh
Nuclear Repulsion	1578.31529516	Eh
Electronic Energy	-3066.84545180	Eh
One Electron Energy	-5182.27544489	Eh
Two Electron Energy	2115.42999309	Eh
Potential Energy	-2972.27165341	Eh
Kinetic Energy	1483.74149678	Eh
Virial Ratio	2.00322742
Dispersion correction	-0.016156314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.11073	-14.16741	-1.05668
y	8.01342	-7.25289	0.76053
z	-4.42577	2.46553	-1.96024
μ [Debye]			5.98135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53015663	Eh
Final Single Point Energy	-1488.54631295
CPCM Dielectric	-0.02442939	Eh
Nuclear Repulsion	1578.31529516	Eh
Dispersion correction	-0.016156314	Eh

Report data

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