Propetamphos_CONF57_octanol

Title:	Propetamphos_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394739
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_CONF57_octanol
S	-1.207785	2.460951	-0.987995
P	-1.807603	0.704844	-0.481603
O	-1.067466	-0.561901	-1.212363
O	3.196029	0.112177	0.475715
O	-1.547324	0.252438	1.036672
O	2.968792	-1.934945	-0.397661
N	-3.372963	0.415646	-0.831641
C	4.549121	-0.148132	0.904673
C	-4.130964	-0.767610	-0.445031
C	0.180560	-1.068476	-1.018556
C	4.539416	-0.881324	2.232294
C	5.229014	1.201318	0.995644
C	-5.089614	-0.504189	0.700173
C	1.154156	-0.357942	-0.427667
C	2.505753	-0.844802	-0.140894
C	0.240573	-2.449603	-1.564445
C	-1.764243	1.180144	2.100472
H	5.053343	-0.755376	0.149224
H	-3.436186	-1.563641	-0.176123
H	-4.675891	-1.124859	-1.320394
H	-3.879845	1.156515	-1.293054
H	5.564361	-1.046868	2.566821
H	4.058431	-1.856854	2.161076
H	4.027915	-0.298391	3.000451
H	5.220312	1.719772	0.036162
H	6.270544	1.066865	1.288410
H	4.753514	1.842596	1.740015
H	-5.796470	0.288619	0.450792
H	-5.665348	-1.403115	0.925426
H	-4.556306	-0.212515	1.605871
H	0.961525	0.660852	-0.117294
H	-0.428000	-3.100978	-0.996759
H	1.238271	-2.868605	-1.537026
H	-0.111636	-2.451914	-2.597801
H	-1.586777	0.640216	3.027868
H	-1.069132	2.017875	2.035742
H	-2.786172	1.563336	2.102862

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	1.923571
P2	N7	1.629882
P2	O3	1.639041
P2	O5	1.605483
O3	C10	1.360790
O4	C8	1.443130
O4	C15	1.331351
O5	C17	1.428063
O6	C15	1.211918
N7	H21	1.009316
N7	C9	1.457439
C8	C12	1.513785
C8	H18	1.092560
C8	C11	1.516655
C9	H19	1.090272
C9	H20	1.091253
C9	C13	1.516540
C10	C14	1.342348
C10	C16	1.486307
C11	H23	1.089990
C11	H22	1.090791
C11	H24	1.091563
C12	H27	1.091525
C12	H26	1.090218
C12	H25	1.090631
C13	H28	1.091046
C13	H30	1.090770
C13	H29	1.090998
C14	H31	1.082303
C14	C15	1.464953
C16	H34	1.091733
C16	H33	1.082458
C16	H32	1.092496
C17	H36	1.090487
C17	H35	1.087695
C17	H37	1.091412

Solvation input


CPCM Dielectric	-0.02573024Eh
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	-1488.53167894	Eh
Nuclear Repulsion	1601.26042469	Eh
Electronic Energy	-3089.79210364	Eh
One Electron Energy	-5228.14902810	Eh
Two Electron Energy	2138.35692447	Eh
Potential Energy	-2972.27178251	Eh
Kinetic Energy	1483.74010357	Eh
Virial Ratio	2.00322939
Dispersion correction	-0.016476464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19526	-6.03117	-1.83591
y	-6.79827	6.34543	-0.45284
z	13.11640	-11.84984	1.26656
μ [Debye]			5.78492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53167894	Eh
Final Single Point Energy	-1488.5481554
CPCM Dielectric	-0.02573024	Eh
Nuclear Repulsion	1601.26042469	Eh
Dispersion correction	-0.016476464	Eh

Report data

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