Tebupirimfos_CONF122_octanol

Title:	Tebupirimfos_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393089
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_CONF122_octanol
S	1.790674	1.238738	1.608367
P	1.781433	0.604174	-0.206198
O	2.822138	1.173667	-1.251885
O	0.472438	1.016415	-1.085338
O	1.833495	-0.978600	-0.383378
N	-2.705155	0.638088	0.598111
N	-2.479287	-1.048533	-1.021146
C	-4.470940	-1.052134	0.362193
C	-4.215966	-2.489923	0.832830
C	-5.399283	-1.076181	-0.857228
C	-5.138120	-0.267123	1.487420
C	-3.141586	-0.439980	-0.038567
C	4.247690	1.382757	-1.044910
C	-0.755026	0.530302	-0.722771
C	-1.519754	1.127180	0.260084
C	-1.294904	-0.574962	-1.359167
C	4.489607	2.723736	-0.386435
C	4.908269	0.230346	-0.316891
C	1.866362	-1.933328	0.697219
C	0.480855	-2.324490	1.143371
H	-5.155358	-2.957933	1.133756
H	-3.543419	-2.517910	1.693038
H	-3.778062	-3.102021	0.043990
H	-5.595134	-0.069842	-1.233214
H	-4.980843	-1.664233	-1.674187
H	-6.359921	-1.519196	-0.587360
H	-6.084943	-0.743033	1.749714
H	-5.356288	0.761709	1.198543
H	-4.524382	-0.236340	2.388336
H	4.630186	1.415406	-2.065640
H	-1.177243	2.017366	0.776367
H	-0.757591	-1.075311	-2.158727
H	5.555683	2.950868	-0.421079
H	3.965069	3.523052	-0.910753
H	4.177777	2.729186	0.657587
H	5.986555	0.393461	-0.313976
H	4.725200	-0.724113	-0.810930
H	4.588544	0.159073	0.724213
H	2.406460	-2.790896	0.298237
H	2.445961	-1.530783	1.529373
H	-0.106439	-2.740710	0.324815
H	0.562448	-3.090741	1.915989
H	-0.059864	-1.479901	1.571850

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	1.922343
P2	O3	1.581408
P2	O4	1.629815
P2	O5	1.593511
O3	C13	1.455595
O4	C14	1.369098
O5	C19	1.442316
N6	C15	1.326141
N6	C12	1.325919
N7	C12	1.332080
N7	C16	1.319580
C8	C9	1.534193
C8	C10	1.532771
C8	C12	1.517407
C8	C11	1.525617
C9	H23	1.090272
C9	H22	1.092273
C9	H21	1.091809
C10	H25	1.090101
C10	H26	1.091749
C10	H24	1.091990
C11	H27	1.091679
C11	H29	1.090537
C11	H28	1.090661
C13	H30	1.090531
C13	C17	1.513386
C13	C18	1.514737
C14	C15	1.380969
C14	C16	1.384946
C15	H31	1.084570
C16	H32	1.085519
C17	H33	1.090554
C17	H35	1.089610
C17	H34	1.090392
C18	H36	1.090558
C18	H38	1.091422
C18	H37	1.090221
C19	H39	1.089181
C19	H40	1.091081
C19	C20	1.507212
C20	H41	1.090040
C20	H42	1.091209
C20	H43	1.090551

Solvation input


CPCM Dielectric	-0.01898770Eh
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	-1584.19092459	Eh
Nuclear Repulsion	2034.70277925	Eh
Electronic Energy	-3618.89370384	Eh
One Electron Energy	-6218.51863237	Eh
Two Electron Energy	2599.62492853	Eh
Potential Energy	-3163.10188086	Eh
Kinetic Energy	1578.91095627	Eh
Virial Ratio	2.00334406
Dispersion correction	-0.023005525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.12565	10.73844	1.61279
y	-12.72119	11.69958	-1.02161
z	5.41578	-5.80227	-0.38650
μ [Debye]			4.95106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19092459	Eh
Final Single Point Energy	-1584.21393012
CPCM Dielectric	-0.0189877	Eh
Nuclear Repulsion	2034.70277925	Eh
Dispersion correction	-0.023005525	Eh

Report data

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