Propetamphos_CONF85_octanol

Title:	Propetamphos_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394709
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_CONF85_octanol
S	-1.363446	1.720165	0.822605
P	-2.077153	0.110953	0.045733
O	-1.035036	-1.140239	-0.092505
O	3.330159	-0.081377	0.779886
O	-3.210515	-0.644325	0.892095
O	3.110898	-0.793209	-1.330443
N	-2.697807	0.281330	-1.465528
C	4.743314	0.169823	0.624426
C	-3.365264	1.500221	-1.912822
C	0.214737	-1.051541	-0.657286
C	5.526127	-1.111032	0.837099
C	5.093179	1.237764	1.638835
C	-4.739210	1.716091	-1.305627
C	1.219217	-0.680290	0.144485
C	2.627242	-0.543882	-0.248722
C	0.232169	-1.438499	-2.089946
C	-3.028547	-0.947306	2.276469
H	4.927359	0.553207	-0.382061
H	-3.434914	1.440042	-2.998963
H	-2.714532	2.345444	-1.689794
H	-3.047021	-0.569374	-1.891764
H	6.592798	-0.908128	0.733837
H	5.266934	-1.878112	0.107417
H	5.358147	-1.513832	1.837490
H	6.150332	1.490179	1.555968
H	4.910440	0.897840	2.659800
H	4.521411	2.151337	1.470991
H	-4.679408	1.859723	-0.225655
H	-5.205485	2.606061	-1.730702
H	-5.397901	0.868426	-1.499994
H	0.987415	-0.441432	1.174410
H	1.236103	-1.513594	-2.489668
H	-0.323737	-0.706774	-2.680861
H	-0.269125	-2.399836	-2.218639
H	-2.655140	-0.082964	2.827946
H	-4.003175	-1.223680	2.672146
H	-2.340385	-1.783152	2.408900

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	1.924181
P2	N7	1.642604
P2	O5	1.603522
P2	O3	1.634197
O3	C10	1.374328
O4	C15	1.328923
O4	C8	1.443702
O5	C17	1.428776
O6	C15	1.210871
N7	C9	1.459886
N7	H21	1.013570
C8	H18	1.092644
C8	C12	1.513912
C8	C11	1.516119
C9	H20	1.089769
C9	H19	1.090034
C9	C13	1.517568
C10	C16	1.484101
C10	C14	1.337776
C11	H23	1.089967
C11	H22	1.090697
C11	H24	1.091443
C12	H27	1.090736
C12	H25	1.090024
C12	H26	1.091472
C13	H30	1.090958
C13	H28	1.091121
C13	H29	1.090939
C14	C15	1.468248
C14	H31	1.082373
C16	H34	1.091800
C16	H32	1.083190
C16	H33	1.092535
C17	H35	1.091168
C17	H36	1.087586
C17	H37	1.090754

Solvation input


CPCM Dielectric	-0.02471490Eh
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	-1488.52929468	Eh
Nuclear Repulsion	1592.37125116	Eh
Electronic Energy	-3080.90054584	Eh
One Electron Energy	-5210.55646447	Eh
Two Electron Energy	2129.65591863	Eh
Potential Energy	-2972.27614037	Eh
Kinetic Energy	1483.74684569	Eh
Virial Ratio	2.00322322
Dispersion correction	-0.016279688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.58335	-8.68543	-1.10208
y	0.46085	-1.30546	-0.84461
z	-0.56894	0.35606	-0.21288
μ [Debye]			3.57053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52929468	Eh
Final Single Point Energy	-1488.54557437
CPCM Dielectric	-0.0247149	Eh
Nuclear Repulsion	1592.37125116	Eh
Dispersion correction	-0.016279688	Eh

Report data

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