Tebupirimfos_CONF306_octanol

Title:	Tebupirimfos_CONF306_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393019
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_CONF306_octanol
S	1.536411	-0.888296	2.136044
P	1.948250	-0.315960	0.357279
O	2.349713	1.209457	0.261778
O	0.728843	-0.510975	-0.715481
O	3.108950	-1.048818	-0.437437
N	-2.826420	-0.781605	-0.983896
N	-2.357298	0.929130	0.548375
C	-4.694786	0.380143	0.042496
C	-5.328015	-0.939458	0.498280
C	-5.292844	0.788979	-1.308645
C	-4.992094	1.463840	1.074850
C	-3.202510	0.171315	-0.132616
C	2.629551	1.915675	-0.988087
C	-0.583887	-0.249074	-0.467888
C	-1.535859	-0.995335	-1.145865
C	-1.056000	0.731562	0.385617
C	1.747528	3.142681	-1.011055
C	4.104838	2.241892	-1.024198
C	3.270987	-2.485897	-0.425448
C	4.423566	-2.872400	0.464393
H	-5.168959	-1.736811	-0.227833
H	-6.405281	-0.814477	0.624507
H	-4.919911	-1.270275	1.455664
H	-5.123712	0.028988	-2.072030
H	-6.371255	0.931353	-1.214062
H	-4.866691	1.727913	-1.668480
H	-6.072477	1.583339	1.176729
H	-4.579567	2.431585	0.787754
H	-4.594628	1.213744	2.059323
H	2.377003	1.273027	-1.835339
H	-1.233687	-1.774854	-1.838571
H	-0.393453	1.381670	0.946305
H	1.927322	3.703901	-1.928616
H	0.689750	2.878001	-0.988153
H	1.960460	3.801297	-0.167620
H	4.336972	2.774753	-1.946974
H	4.717108	1.340406	-1.000317
H	4.391439	2.880186	-0.186982
H	2.347813	-2.973737	-0.106140
H	3.454677	-2.770872	-1.460681
H	4.576715	-3.950645	0.403981
H	5.348524	-2.385772	0.153605
H	4.227183	-2.618119	1.505883

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	1.913422
P2	O3	1.580250
P2	O5	1.586152
P2	O4	1.635787
O3	C13	1.462606
O4	C14	1.361306
O5	C19	1.446235
N6	C15	1.318128
N6	C12	1.331983
N7	C16	1.326235
N7	C12	1.323788
C8	C10	1.533102
C8	C11	1.525957
C8	C12	1.516958
C8	C9	1.532992
C9	H21	1.090097
C9	H23	1.092050
C9	H22	1.091813
C10	H26	1.092101
C10	H25	1.091873
C10	H24	1.090389
C11	H28	1.090474
C11	H29	1.090740
C11	H27	1.091736
C13	H30	1.092983
C13	C18	1.511355
C13	C17	1.511303
C14	C15	1.386654
C14	C16	1.383115
C15	H31	1.085725
C16	H32	1.084426
C17	H34	1.090630
C17	H33	1.090510
C17	H35	1.091099
C18	H37	1.090010
C18	H36	1.090570
C18	H38	1.091096
C19	H40	1.089339
C19	H39	1.091877
C19	C20	1.506532
C20	H42	1.090387
C20	H41	1.090741
C20	H43	1.089920

Solvation input


CPCM Dielectric	-0.02157631Eh
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	-1584.19591944	Eh
Nuclear Repulsion	1995.75210964	Eh
Electronic Energy	-3579.94802908	Eh
One Electron Energy	-6140.32811673	Eh
Two Electron Energy	2560.38008765	Eh
Potential Energy	-3163.09885990	Eh
Kinetic Energy	1578.90294046	Eh
Virial Ratio	2.00335231
Dispersion correction	-0.020955859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.53741	11.87390	1.33649
y	7.12884	-7.10030	0.02854
z	-7.66091	5.59081	-2.07010
μ [Debye]			6.26353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19591944	Eh
Final Single Point Energy	-1584.2168753
CPCM Dielectric	-0.02157631	Eh
Nuclear Repulsion	1995.75210964	Eh
Dispersion correction	-0.020955859	Eh

Report data

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