Tebupirimfos_CONF336_octanol

Title:	Tebupirimfos_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393009
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_CONF336_octanol
S	1.803648	-0.193983	1.936642
P	1.934562	-0.529045	0.050758
O	2.012640	0.712588	-0.927270
O	0.682200	-1.369661	-0.577320
O	3.139300	-1.414972	-0.470524
N	-2.566937	-0.683206	0.834342
N	-2.403432	0.376183	-1.255686
C	-4.437438	0.666040	0.088208
C	-5.420524	-0.469709	0.391870
C	-4.927705	1.446229	-1.128299
C	-4.362641	1.608338	1.296699
C	-3.054557	0.086300	-0.137566
C	2.182065	2.096106	-0.509968
C	-0.586953	-0.879309	-0.427495
C	-1.346146	-1.164504	0.695801
C	-1.174410	-0.099044	-1.402833
C	3.055409	2.758710	-1.550635
C	0.821458	2.742621	-0.376018
C	3.574296	-2.612189	0.211397
C	4.822089	-2.341264	1.012656
H	-5.128043	-1.033410	1.277385
H	-5.494480	-1.169246	-0.443320
H	-6.417834	-0.063394	0.570621
H	-5.924370	1.844362	-0.929213
H	-4.278801	2.289533	-1.366574
H	-4.996007	0.818610	-2.018072
H	-5.344068	2.043304	1.495251
H	-3.666622	2.431371	1.121363
H	-4.042306	1.084692	2.198080
H	2.690792	2.106735	0.457093
H	-0.958317	-1.795986	1.487861
H	-0.648814	0.142820	-2.321112
H	3.234284	3.796036	-1.267120
H	4.024230	2.265156	-1.633545
H	2.578781	2.757258	-2.532413
H	0.940134	3.780564	-0.062748
H	0.210005	2.240399	0.374719
H	0.282919	2.738655	-1.325028
H	2.778584	-3.007110	0.846717
H	3.760438	-3.344147	-0.573627
H	5.177338	-3.274701	1.449170
H	5.619203	-1.941686	0.385717
H	4.632365	-1.641191	1.825145

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	1.919886
P2	O5	1.583665
P2	O4	1.633869
P2	O3	1.582494
O3	C13	1.454980
O4	C14	1.368810
O5	C19	1.444841
N6	C15	1.319535
N6	C12	1.332110
N7	C12	1.325967
N7	C16	1.325891
C8	C11	1.534265
C8	C10	1.526088
C8	C12	1.516388
C8	C9	1.532512
C9	H23	1.091637
C9	H22	1.091954
C9	H21	1.089698
C10	H25	1.090419
C10	H24	1.091552
C10	H26	1.090993
C11	H29	1.090554
C11	H27	1.091704
C11	H28	1.092048
C13	H30	1.092759
C13	C18	1.512341
C13	C17	1.511543
C14	C16	1.380291
C14	C15	1.385462
C15	H31	1.084684
C16	H32	1.085350
C17	H33	1.090148
C17	H34	1.090451
C17	H35	1.091359
C18	H37	1.090737
C18	H36	1.090664
C18	H38	1.091174
C19	H40	1.089346
C19	C20	1.507449
C19	H39	1.092132
C20	H42	1.090003
C20	H41	1.089978
C20	H43	1.089145

Solvation input


CPCM Dielectric	-0.01851468Eh
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	-1584.19549838	Eh
Nuclear Repulsion	2021.40804845	Eh
Electronic Energy	-3605.60354682	Eh
One Electron Energy	-6191.89872085	Eh
Two Electron Energy	2586.29517402	Eh
Potential Energy	-3163.12252732	Eh
Kinetic Energy	1578.92702894	Eh
Virial Ratio	2.00333674
Dispersion correction	-0.021578176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.01599	13.11092	1.09492
y	12.75750	-12.67705	0.08045
z	-1.25832	0.71254	-0.54578
μ [Debye]			3.11638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19549838	Eh
Final Single Point Energy	-1584.21707655
CPCM Dielectric	-0.01851468	Eh
Nuclear Repulsion	2021.40804845	Eh
Dispersion correction	-0.021578176	Eh

Report data

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