Propetamphos_CONF123_octanol

Title:	Propetamphos_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394892
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_CONF123_octanol
S	-2.444143	-2.079417	-0.828249
P	-2.111185	-0.248178	-0.332438
O	-1.152218	-0.026937	0.969226
O	3.282080	0.591299	-0.038072
O	-1.271277	0.630134	-1.380842
O	3.014292	-1.243329	1.214197
N	-3.461212	0.602776	0.019485
C	4.715613	0.428942	-0.100518
C	-3.496274	1.982956	0.490093
C	0.107551	-0.569964	1.100181
C	5.280610	1.808361	-0.364351
C	5.083175	-0.563791	-1.185925
C	-3.644522	2.097523	1.995458
C	1.132557	0.097009	0.556405
C	2.547502	-0.287094	0.637092
C	0.101913	-1.815451	1.904902
C	-1.631880	0.635139	-2.762807
H	5.075050	0.070710	0.867116
H	-4.328623	2.483990	-0.007432
H	-2.591948	2.490827	0.154473
H	-4.282201	0.048357	0.220368
H	6.369264	1.758258	-0.396045
H	5.005956	2.511381	0.422972
H	4.937054	2.208141	-1.320222
H	4.730702	-0.228613	-2.162945
H	4.675041	-1.555815	-0.993042
H	6.168299	-0.661442	-1.238525
H	-4.543960	1.584964	2.341321
H	-2.788669	1.671019	2.518643
H	-3.729218	3.145249	2.287704
H	0.924824	1.012681	0.018832
H	-0.392113	-1.632178	2.861539
H	1.097165	-2.199170	2.092837
H	-0.480728	-2.581697	1.388102
H	-0.824582	1.129032	-3.298489
H	-1.744999	-0.379354	-3.147798
H	-2.559224	1.186367	-2.924829

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	1.926169
P2	O3	1.631838
P2	N7	1.634180
P2	O5	1.605001
O3	C10	1.378059
O4	C8	1.444049
O4	C15	1.329295
O5	C17	1.428246
O6	C15	1.210508
N7	H21	1.010820
N7	C9	1.458629
C8	H18	1.092630
C8	C11	1.513812
C8	C12	1.516156
C9	C13	1.516980
C9	H20	1.090128
C9	H19	1.091499
C10	C16	1.482850
C10	C14	1.338351
C11	H22	1.090267
C11	H24	1.091579
C11	H23	1.090665
C12	H27	1.090778
C12	H25	1.091398
C12	H26	1.089903
C13	H30	1.091014
C13	H29	1.090006
C13	H28	1.091479
C14	H31	1.081939
C14	C15	1.468371
C16	H32	1.092156
C16	H33	1.083091
C16	H34	1.092559
C17	H35	1.087481
C17	H36	1.090967
C17	H37	1.090903

Solvation input


CPCM Dielectric	-0.02372583Eh
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	-1488.53088907	Eh
Nuclear Repulsion	1596.35626967	Eh
Electronic Energy	-3084.88715873	Eh
One Electron Energy	-5218.39094872	Eh
Two Electron Energy	2133.50378999	Eh
Potential Energy	-2972.27489463	Eh
Kinetic Energy	1483.74400557	Eh
Virial Ratio	2.00322622
Dispersion correction	-0.016253898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.85888	-12.56023	-0.70135
y	12.15696	-9.77566	2.38130
z	-0.12945	-0.29579	-0.42524
μ [Debye]			6.40175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53088907	Eh
Final Single Point Energy	-1488.54714297
CPCM Dielectric	-0.02372583	Eh
Nuclear Repulsion	1596.35626967	Eh
Dispersion correction	-0.016253898	Eh

Report data

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