Tebupirimfos_CONF142_octanol

Title:	Tebupirimfos_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393078
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF142_octanol
S	1.595052	-0.717675	1.751697
P	1.796629	-0.309035	-0.110984
O	2.088033	1.196579	-0.518167
O	0.491627	-0.589734	-1.035128
O	2.890195	-1.113629	-0.931202
N	-2.496663	0.946682	0.330105
N	-3.059855	-1.002881	-0.844925
C	-4.839605	0.332555	0.193873
C	-5.213505	1.731638	-0.308487
C	-5.017229	0.276040	1.716038
C	-5.757166	-0.696660	-0.459137
C	-3.381695	0.067297	-0.130989
C	3.207931	1.930486	0.057957
C	-0.799184	-0.339673	-0.678626
C	-1.218211	0.757015	0.059826
C	-1.779994	-1.210663	-1.112256
C	4.024959	2.479263	-1.089196
C	2.652443	3.001307	0.968651
C	3.439942	-2.381663	-0.513911
C	4.761974	-2.183926	0.181783
H	-6.260429	1.943362	-0.082953
H	-5.085255	1.817963	-1.389513
H	-4.608786	2.505809	0.163594
H	-4.397600	1.016281	2.222793
H	-6.057344	0.475780	1.981138
H	-4.758831	-0.707588	2.113324
H	-5.549673	-1.710616	-0.116419
H	-5.672703	-0.689903	-1.546672
H	-6.795154	-0.470227	-0.208225
H	3.827653	1.244449	0.644043
H	-0.522229	1.501306	0.431919
H	-1.522081	-2.089092	-1.695418
H	4.877075	3.036690	-0.699458
H	4.411789	1.678111	-1.719732
H	3.436050	3.156934	-1.709242
H	3.470254	3.582476	1.395572
H	2.088453	2.566609	1.794138
H	2.001027	3.686267	0.423612
H	2.732032	-2.910412	0.126544
H	3.558502	-2.960841	-1.428750
H	4.644544	-1.643406	1.121036
H	5.196810	-3.157988	0.409577
H	5.468197	-1.643042	-0.448874

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	1.917603
P2	O4	1.623535
P2	O3	1.586691
P2	O5	1.586195
O3	C13	1.457638
O4	C14	1.362284
O5	C19	1.443698
N6	C15	1.320403
N6	C12	1.330116
N7	C16	1.323889
N7	C12	1.326110
C8	C10	1.533535
C8	C9	1.532841
C8	C11	1.525655
C8	C12	1.517036
C9	H22	1.092024
C9	H21	1.091670
C9	H23	1.089902
C10	H24	1.090274
C10	H25	1.091794
C10	H26	1.091847
C11	H29	1.091626
C11	H27	1.090237
C11	H28	1.090831
C13	C17	1.511506
C13	C18	1.511485
C13	H30	1.094623
C14	C16	1.381538
C14	C15	1.386946
C15	H31	1.084810
C16	H32	1.085465
C17	H33	1.090285
C17	H34	1.090439
C17	H35	1.091104
C18	H38	1.091137
C18	H36	1.090337
C18	H37	1.090172
C19	H39	1.091281
C19	H40	1.089236
C19	C20	1.506937
C20	H42	1.090765
C20	H41	1.090022
C20	H43	1.090429

Solvation input


CPCM Dielectric	-0.01939557Eh
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	-1584.19555834	Eh
Nuclear Repulsion	1986.31375493	Eh
Electronic Energy	-3570.50931327	Eh
One Electron Energy	-6121.72817804	Eh
Two Electron Energy	2551.21886477	Eh
Potential Energy	-3163.11307633	Eh
Kinetic Energy	1578.91751799	Eh
Virial Ratio	2.00334282
Dispersion correction	-0.020569859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.24203	8.24170	1.99967
y	8.97278	-8.86875	0.10403
z	2.05989	-2.62340	-0.56351
μ [Debye]			5.28732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19555834	Eh
Final Single Point Energy	-1584.2161282
CPCM Dielectric	-0.01939557	Eh
Nuclear Repulsion	1986.31375493	Eh
Dispersion correction	-0.020569859	Eh

Report data

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