Propetamphos_CONF290_octanol

Title:	Propetamphos_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394811
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_CONF290_octanol
S	-1.123287	1.496284	1.631901
P	-1.882686	0.507972	0.166310
O	-0.896310	0.177033	-1.091417
O	3.509858	0.194871	0.194143
O	-2.329424	-1.001549	0.484270
O	2.953499	-1.784587	-0.685965
N	-3.161421	1.246058	-0.536715
C	4.868399	-0.226449	0.446809
C	-3.862577	0.760036	-1.720860
C	0.245034	-0.588552	-1.012516
C	4.940093	-0.994067	1.752222
C	5.702132	1.036267	0.471790
C	-5.318395	1.178559	-1.686678
C	1.337706	-0.020745	-0.488313
C	2.653319	-0.658284	-0.358521
C	0.067309	-1.935826	-1.608519
C	-3.169296	-1.279353	1.605395
H	5.202479	-0.862305	-0.376434
H	-3.792757	-0.327679	-1.748261
H	-3.384827	1.132476	-2.630959
H	-3.232939	2.239645	-0.365666
H	5.972364	-1.287890	1.946830
H	4.341115	-1.904476	1.729509
H	4.604206	-0.379917	2.589579
H	5.396547	1.705705	1.277781
H	5.635621	1.578197	-0.472367
H	6.749499	0.778612	0.631042
H	-5.417976	2.264663	-1.640155
H	-5.829177	0.840198	-2.588720
H	-5.833005	0.752749	-0.824705
H	1.264317	0.997456	-0.129550
H	0.991712	-2.498437	-1.650322
H	-0.330444	-1.839736	-2.621030
H	-0.662315	-2.509287	-1.033595
H	-3.227007	-2.361134	1.695520
H	-2.753388	-0.867581	2.525719
H	-4.172669	-0.879371	1.454098

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	1.923903
P2	O5	1.606028
P2	O3	1.632279
P2	N7	1.635292
O3	C10	1.376594
O4	C8	1.444640
O4	C15	1.329274
O5	C17	1.428104
O6	C15	1.210738
N7	H21	1.010736
N7	C9	1.459464
C8	C12	1.513336
C8	H18	1.092544
C8	C11	1.516074
C9	H20	1.093269
C9	C13	1.515169
C9	H19	1.090298
C10	C16	1.483898
C10	C14	1.338329
C11	H24	1.091406
C11	H22	1.090774
C11	H23	1.090016
C12	H27	1.090287
C12	H25	1.091399
C12	H26	1.090662
C13	H30	1.090475
C13	H28	1.091651
C13	H29	1.090443
C14	H31	1.082049
C14	C15	1.467699
C16	H33	1.092071
C16	H32	1.082959
C16	H34	1.091671
C17	H36	1.090657
C17	H37	1.090703
C17	H35	1.087062

Solvation input


CPCM Dielectric	-0.02429044Eh
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	-1488.53129373	Eh
Nuclear Repulsion	1585.40731847	Eh
Electronic Energy	-3073.93861221	Eh
One Electron Energy	-5196.64292105	Eh
Two Electron Energy	2122.70430885	Eh
Potential Energy	-2972.28082952	Eh
Kinetic Energy	1483.74953579	Eh
Virial Ratio	2.00322275
Dispersion correction	-0.016000306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89429	-4.60694	-1.71264
y	-4.14362	4.10015	-0.04347
z	-2.23884	1.47355	-0.76529
μ [Debye]			4.76931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53129373	Eh
Final Single Point Energy	-1488.54729404
CPCM Dielectric	-0.02429044	Eh
Nuclear Repulsion	1585.40731847	Eh
Dispersion correction	-0.016000306	Eh

Report data

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