Propetamphos_CONF418_octanol

Title:	Propetamphos_CONF418_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394765
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_CONF418_octanol
S	-2.679346	-2.117885	-0.835679
P	-2.200762	-0.374647	-0.169933
O	-1.089605	-0.316193	1.018458
O	3.282891	0.721379	0.124951
O	-1.461003	0.580986	-1.224979
O	3.081366	-1.441975	0.659655
N	-3.467089	0.455413	0.463864
C	4.711292	0.609834	-0.059620
C	-3.382703	1.633680	1.329744
C	0.183083	-0.836436	0.952464
C	5.273982	1.998404	0.155544
C	5.014495	0.070322	-1.443701
C	-2.657239	2.810900	0.708930
C	1.158433	-0.010700	0.555403
C	2.582638	-0.355776	0.466630
C	0.256915	-2.242744	1.420175
C	-2.037383	0.799501	-2.511917
H	5.115701	-0.064502	0.698892
H	-2.927984	1.381625	2.291907
H	-4.412804	1.921429	1.537714
H	-4.274170	-0.127754	0.634327
H	4.890346	2.707690	-0.580010
H	6.359335	1.971122	0.057702
H	5.042075	2.374479	1.152772
H	4.613961	-0.932239	-1.593361
H	6.094414	0.014797	-1.586090
H	4.608746	0.723928	-2.218032
H	-2.762390	3.676863	1.363311
H	-1.589968	2.631188	0.586474
H	-3.078872	3.073297	-0.261839
H	0.896317	1.004597	0.286516
H	-0.286728	-2.344653	2.360999
H	1.275102	-2.583509	1.563383
H	-0.232635	-2.900381	0.697757
H	-1.385744	1.496548	-3.033872
H	-2.094681	-0.130251	-3.079780
H	-3.035137	1.234894	-2.435684

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	1.926432
P2	O3	1.627993
P2	N7	1.641427
P2	O5	1.604244
O3	C10	1.376497
O4	C8	1.444589
O4	C15	1.329422
O5	C17	1.426945
O6	C15	1.210709
N7	H21	1.010208
N7	C9	1.464644
C8	C12	1.516142
C8	C11	1.513619
C8	H18	1.092527
C9	H19	1.093645
C9	H20	1.089568
C9	C13	1.515769
C10	C16	1.483882
C10	C14	1.338210
C11	H24	1.090723
C11	H22	1.091468
C11	H23	1.090096
C12	H27	1.091523
C12	H25	1.089933
C12	H26	1.090680
C13	H29	1.089201
C13	H30	1.090421
C13	H28	1.090488
C14	C15	1.468100
C14	H31	1.082512
C16	H34	1.092718
C16	H33	1.083205
C16	H32	1.091367
C17	H37	1.091280
C17	H36	1.090958
C17	H35	1.087633

Solvation input


CPCM Dielectric	-0.02368039Eh
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	-1488.52843030	Eh
Nuclear Repulsion	1601.51622853	Eh
Electronic Energy	-3090.04465883	Eh
One Electron Energy	-5228.66065630	Eh
Two Electron Energy	2138.61599746	Eh
Potential Energy	-2972.26775652	Eh
Kinetic Energy	1483.73932622	Eh
Virial Ratio	2.00322773
Dispersion correction	-0.016768708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.80683	-14.40851	-0.60167
y	15.31089	-12.88988	2.42102
z	-1.33862	1.53566	0.19704
μ [Debye]			6.36067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5284303	Eh
Final Single Point Energy	-1488.54519901
CPCM Dielectric	-0.02368039	Eh
Nuclear Repulsion	1601.51622853	Eh
Dispersion correction	-0.016768708	Eh

Report data

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