Tebupirimfos_CONF62_octanol

Title:	Tebupirimfos_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392941
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_CONF62_octanol
S	1.758421	0.576497	1.899607
P	1.936474	-0.013274	0.084457
O	3.085898	0.645093	-0.784007
O	0.654632	0.240511	-0.878259
O	2.154246	-1.563095	-0.186527
N	-2.424861	-1.034437	0.560185
N	-2.894495	0.655157	-0.994658
C	-4.750934	-0.420477	0.182192
C	-5.095656	-1.890540	0.429035
C	-5.606296	0.107743	-0.968444
C	-5.048150	0.391891	1.450558
C	-3.271350	-0.265650	-0.114899
C	3.563936	2.006453	-0.614382
C	-0.653998	0.046669	-0.558516
C	-1.128124	-0.893225	0.342233
C	-1.601109	0.816170	-1.211367
C	4.894974	2.071928	-1.327399
C	2.554409	2.994182	-1.159223
C	3.190702	-2.305645	0.493148
C	2.599356	-3.176205	1.571801
H	-6.162413	-1.991086	0.637646
H	-4.552222	-2.303164	1.277916
H	-4.871866	-2.508337	-0.443199
H	-5.400242	-0.419481	-1.901988
H	-6.662711	-0.038396	-0.735706
H	-5.451684	1.171352	-1.145854
H	-4.466462	0.033505	2.301865
H	-6.105177	0.311429	1.712837
H	-4.820869	1.450655	1.310240
H	3.710819	2.179371	0.455355
H	-0.465694	-1.552369	0.892869
H	-1.300155	1.571066	-1.931248
H	5.334054	3.059680	-1.187798
H	5.597252	1.337869	-0.931050
H	4.783071	1.902841	-2.399756
H	2.331825	2.797258	-2.209069
H	2.960896	4.003291	-1.085801
H	1.620404	2.982223	-0.595870
H	3.675471	-2.904900	-0.277202
H	3.945116	-1.630884	0.904940
H	3.390965	-3.777822	2.019841
H	2.142445	-2.580151	2.361816
H	1.849502	-3.857763	1.168792

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	1.916847
P2	O4	1.623067
P2	O3	1.583936
P2	O5	1.588333
O3	C13	1.452788
O4	C14	1.361001
O5	C19	1.444846
N6	C12	1.327899
N6	C15	1.322487
N7	C16	1.321263
N7	C12	1.328112
C8	C9	1.529984
C8	C12	1.517038
C8	C11	1.535263
C8	C10	1.527948
C9	H21	1.091604
C9	H22	1.089118
C9	H23	1.092038
C10	H25	1.091575
C10	H26	1.089332
C10	H24	1.091754
C11	H29	1.091937
C11	H28	1.092049
C11	H27	1.091570
C13	H30	1.093532
C13	C18	1.513805
C13	C17	1.511404
C14	C16	1.383967
C14	C15	1.385476
C15	H31	1.084659
C16	H32	1.085666
C17	H35	1.091358
C17	H33	1.089924
C17	H34	1.090472
C18	H37	1.090378
C18	H36	1.091100
C18	H38	1.090814
C19	H40	1.092710
C19	H39	1.089746
C19	C20	1.507003
C20	H43	1.090513
C20	H41	1.090563
C20	H42	1.090033

Solvation input


CPCM Dielectric	-0.01918101Eh
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	-1584.19569297	Eh
Nuclear Repulsion	1988.68785708	Eh
Electronic Energy	-3572.88355005	Eh
One Electron Energy	-6126.46960306	Eh
Two Electron Energy	2553.58605301	Eh
Potential Energy	-3163.11326395	Eh
Kinetic Energy	1578.91757098	Eh
Virial Ratio	2.00334287
Dispersion correction	-0.020555520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.27356	12.04891	1.77535
y	-0.40459	0.40445	-0.00014
z	-0.63744	0.02190	-0.61554
μ [Debye]			4.77612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19569297	Eh
Final Single Point Energy	-1584.21624849
CPCM Dielectric	-0.01918101	Eh
Nuclear Repulsion	1988.68785708	Eh
Dispersion correction	-0.020555520	Eh

Report data

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