Tebupirimfos_CONF183_octanol

Title:	Tebupirimfos_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393057
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_CONF183_octanol
S	1.461134	0.388428	1.902856
P	1.755241	-0.010641	0.049524
O	3.043472	0.579110	-0.656496
O	0.603826	0.530637	-0.967467
O	1.807295	-1.543457	-0.362069
N	-2.660638	-1.006104	-0.904855
N	-2.732278	0.986911	0.335574
C	-4.758468	-0.383412	0.145523
C	-5.358325	0.690917	1.048033
C	-4.873140	-1.746072	0.839015
C	-5.531018	-0.420667	-1.178029
C	-3.296066	-0.109498	-0.152868
C	3.510161	1.940936	-0.429002
C	-0.717794	0.308587	-0.683563
C	-1.382066	-0.805415	-1.167677
C	-1.450525	1.198954	0.075672
C	4.690842	1.889891	0.513403
C	3.848107	2.523090	-1.781972
C	2.373511	-2.561468	0.488831
C	3.877871	-2.481211	0.562899
H	-4.849555	0.749375	2.010990
H	-6.406400	0.456344	1.243815
H	-5.321997	1.681257	0.593102
H	-4.326981	-1.762826	1.784489
H	-5.919561	-1.965013	1.060459
H	-4.489359	-2.553413	0.215050
H	-6.588101	-0.619912	-0.990962
H	-5.158080	-1.201050	-1.841847
H	-5.463091	0.532122	-1.707189
H	2.703982	2.524573	0.025083
H	-0.870811	-1.539038	-1.783023
H	-0.998174	2.101179	0.473268
H	5.073484	2.897644	0.678081
H	4.409136	1.480266	1.483535
H	5.500503	1.285436	0.100951
H	4.185631	3.552912	-1.662743
H	2.979030	2.532490	-2.440484
H	4.647839	1.962164	-2.268489
H	1.923742	-2.491718	1.481271
H	2.054837	-3.501394	0.041422
H	4.247660	-3.340806	1.123243
H	4.331691	-2.508665	-0.427937
H	4.220168	-1.583983	1.079919

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	1.918488
P2	O4	1.628806
P2	O3	1.582975
P2	O5	1.587968
O3	C13	1.457437
O4	C14	1.369886
O5	C19	1.442559
N6	C15	1.320643
N6	C12	1.331599
N7	C16	1.324916
N7	C12	1.326102
C8	C12	1.517460
C8	C9	1.525954
C8	C10	1.533272
C8	C11	1.532975
C9	H23	1.090438
C9	H22	1.091703
C9	H21	1.090665
C10	H26	1.090147
C10	H25	1.091774
C10	H24	1.092013
C11	H28	1.090291
C11	H27	1.091841
C11	H29	1.091985
C13	H30	1.093961
C13	C18	1.511171
C13	C17	1.511536
C14	C16	1.380611
C14	C15	1.384422
C15	H31	1.085465
C16	H32	1.084764
C17	H33	1.090459
C17	H34	1.090095
C17	H35	1.091345
C18	H36	1.090262
C18	H38	1.091287
C18	H37	1.090423
C19	C20	1.508319
C19	H40	1.088664
C19	H39	1.091831
C20	H43	1.090640
C20	H41	1.090703
C20	H42	1.090166

Solvation input


CPCM Dielectric	-0.01888392Eh
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	-1584.19691250	Eh
Nuclear Repulsion	1997.69387067	Eh
Electronic Energy	-3581.89078317	Eh
One Electron Energy	-6144.60975233	Eh
Two Electron Energy	2562.71896915	Eh
Potential Energy	-3163.12201433	Eh
Kinetic Energy	1578.92510182	Eh
Virial Ratio	2.00333886
Dispersion correction	-0.020712914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.41252	6.97900	1.56648
y	-1.50781	1.39801	-0.10980
z	-0.03340	-0.54772	-0.58112
μ [Debye]			4.25599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1969125	Eh
Final Single Point Energy	-1584.21762542
CPCM Dielectric	-0.01888392	Eh
Nuclear Repulsion	1997.69387067	Eh
Dispersion correction	-0.020712914	Eh

Report data

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