Tebupirimfos_CONF91_octanol

Title:	Tebupirimfos_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392926
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_CONF91_octanol
S	3.570599	-0.504504	1.515274
P	2.074339	-0.043738	0.415345
O	1.995653	1.431463	-0.159475
O	0.689237	-0.106031	1.256786
O	1.813321	-0.930178	-0.882005
N	-2.845672	-0.634036	1.231009
N	-2.272214	0.388795	-0.797225
C	-4.609519	-0.120612	-0.400762
C	-5.024896	1.320439	-0.718343
C	-5.532288	-0.683708	0.675613
C	-4.731157	-0.974584	-1.668785
C	-3.160235	-0.126144	0.046432
C	3.155962	2.209389	-0.559700
C	-0.586670	-0.101303	0.775772
C	-1.573211	-0.626883	1.591165
C	-0.998520	0.411372	-0.446165
C	3.715653	1.692517	-1.867285
C	2.687045	3.643536	-0.639858
C	2.139427	-2.333025	-0.952776
C	1.204487	-3.191963	-0.137668
H	-6.064392	1.346345	-1.051188
H	-4.412200	1.753428	-1.509288
H	-4.943926	1.964657	0.159758
H	-5.489649	-0.102987	1.598097
H	-6.564141	-0.661035	0.319775
H	-5.292635	-1.718313	0.923730
H	-4.442104	-2.011224	-1.482792
H	-4.105347	-0.591688	-2.475656
H	-5.764195	-0.978817	-2.022092
H	3.908370	2.114090	0.228349
H	-1.321843	-1.044758	2.561203
H	-0.310592	0.855143	-1.156211
H	2.955776	1.688863	-2.650396
H	4.531022	2.338518	-2.193237
H	4.122387	0.685110	-1.771253
H	1.921568	3.772219	-1.407003
H	3.528603	4.287761	-0.893511
H	2.283800	3.984412	0.314235
H	2.069883	-2.578123	-2.011315
H	3.176678	-2.475660	-0.642296
H	0.163035	-3.032130	-0.417949
H	1.441538	-4.240416	-0.322728
H	1.312143	-3.018427	0.933729

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	1.913359
P2	O4	1.621854
P2	O5	1.592804
P2	O3	1.585190
O3	C13	1.453157
O4	C14	1.363575
O5	C19	1.441989
N6	C12	1.326698
N6	C15	1.322468
N7	C12	1.328721
N7	C16	1.321382
C8	C12	1.516719
C8	C9	1.532979
C8	C10	1.525504
C8	C11	1.533606
C9	H22	1.090170
C9	H21	1.091792
C9	H23	1.092078
C10	H26	1.090598
C10	H25	1.091721
C10	H24	1.090886
C11	H28	1.090545
C11	H27	1.092139
C11	H29	1.091793
C13	C18	1.510988
C13	H30	1.093719
C13	C17	1.513337
C14	C16	1.387655
C14	C15	1.383605
C15	H31	1.085716
C16	H32	1.083671
C17	H35	1.090653
C17	H34	1.090132
C17	H33	1.091187
C18	H38	1.090457
C18	H37	1.089764
C18	H36	1.091341
C19	C20	1.508737
C19	H39	1.088767
C19	H40	1.092077
C20	H41	1.090287
C20	H43	1.090686
C20	H42	1.090731

Solvation input


CPCM Dielectric	-0.01882116Eh
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	-1584.19498818	Eh
Nuclear Repulsion	2008.83286085	Eh
Electronic Energy	-3593.02784903	Eh
One Electron Energy	-6166.36672718	Eh
Two Electron Energy	2573.33887815	Eh
Potential Energy	-3163.11211887	Eh
Kinetic Energy	1578.91713069	Eh
Virial Ratio	2.00334271
Dispersion correction	-0.021341244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.25310	18.72779	0.47469
y	2.17548	-2.17549	-0.00001
z	-14.72541	13.34345	-1.38195
μ [Debye]			3.71409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19498818	Eh
Final Single Point Energy	-1584.21632942
CPCM Dielectric	-0.01882116	Eh
Nuclear Repulsion	2008.83286085	Eh
Dispersion correction	-0.021341244	Eh

Report data

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