Tebupirimfos_CONF61_octanol

Title:	Tebupirimfos_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392942
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_CONF61_octanol
S	1.854789	0.008134	1.926565
P	1.935214	-0.018728	0.010500
O	3.100741	0.800369	-0.684142
O	0.645432	0.595432	-0.763309
O	2.015186	-1.431448	-0.710793
N	-2.909477	1.000085	-0.723557
N	-2.410732	-1.024937	0.343353
C	-4.743492	-0.400114	0.124683
C	-5.073853	-1.795132	-0.417166
C	-5.628957	0.631040	-0.568164
C	-5.014043	-0.368984	1.634152
C	-3.270654	-0.116606	-0.105387
C	3.717534	1.981335	-0.096351
C	-0.658983	0.314675	-0.488679
C	-1.617269	1.219746	-0.907294
C	-1.119318	-0.826363	0.152492
C	4.998346	2.213600	-0.863499
C	2.771530	3.160394	-0.158825
C	2.958919	-2.440534	-0.287127
C	2.242993	-3.568025	0.409437
H	-6.130297	-2.018840	-0.255964
H	-4.490805	-2.570720	0.079053
H	-4.882094	-1.865583	-1.489975
H	-5.456759	1.641134	-0.195995
H	-5.474787	0.643723	-1.648163
H	-6.678362	0.388699	-0.389610
H	-6.062591	-0.600282	1.832629
H	-4.806807	0.615200	2.059265
H	-4.406122	-1.100562	2.167776
H	3.952134	1.750764	0.946169
H	-1.328370	2.136859	-1.411253
H	-0.452642	-1.600703	0.514131
H	4.802556	2.448678	-1.910897
H	5.532748	3.056597	-0.425202
H	5.656454	1.345411	-0.817585
H	2.463671	3.371198	-1.183956
H	3.274083	4.046589	0.230331
H	1.879202	3.005360	0.449385
H	3.452495	-2.784828	-1.195103
H	3.725292	-2.007297	0.359365
H	2.960305	-4.355031	0.645608
H	1.788350	-3.238571	1.343527
H	1.469185	-4.001724	-0.224315

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	1.917940
P2	O4	1.624657
P2	O3	1.584898
P2	O5	1.588218
O3	C13	1.456232
O4	C14	1.362257
O5	C19	1.445123
N6	C15	1.323560
N6	C12	1.326492
N7	C16	1.320458
N7	C12	1.328871
C8	C11	1.533839
C8	C9	1.532584
C8	C12	1.517419
C8	C10	1.525570
C9	H23	1.092087
C9	H21	1.091836
C9	H22	1.089823
C10	H25	1.091021
C10	H24	1.090161
C10	H26	1.091724
C11	H28	1.091918
C11	H27	1.091945
C11	H29	1.090655
C13	C18	1.512946
C13	H30	1.093183
C13	C17	1.510941
C14	C15	1.383005
C14	C16	1.387435
C15	H31	1.085603
C16	H32	1.083901
C17	H34	1.090107
C17	H35	1.090397
C17	H33	1.091164
C18	H37	1.090570
C18	H38	1.090965
C18	H36	1.090921
C19	H40	1.092233
C19	H39	1.089301
C19	C20	1.506316
C20	H41	1.090730
C20	H42	1.089846
C20	H43	1.090190

Solvation input


CPCM Dielectric	-0.01898926Eh
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	-1584.19541185	Eh
Nuclear Repulsion	1990.37024886	Eh
Electronic Energy	-3574.56566071	Eh
One Electron Energy	-6129.82334276	Eh
Two Electron Energy	2555.25768205	Eh
Potential Energy	-3163.11050226	Eh
Kinetic Energy	1578.91509042	Eh
Virial Ratio	2.00334427
Dispersion correction	-0.020494037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.52743	12.30019	1.77276
y	-1.38571	1.40033	0.01462
z	-0.77202	0.14692	-0.62510
μ [Debye]			4.77807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19541185	Eh
Final Single Point Energy	-1584.21590588
CPCM Dielectric	-0.01898926	Eh
Nuclear Repulsion	1990.37024886	Eh
Dispersion correction	-0.020494037	Eh

Report data

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