Tebupirimfos_CONF458_octanol

Title:	Tebupirimfos_CONF458_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392958
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_CONF458_octanol
S	1.595831	1.281243	1.974380
P	1.908538	0.236613	0.401508
O	3.202108	0.532702	-0.465701
O	0.770116	0.373708	-0.766008
O	1.995375	-1.313683	0.715676
N	-2.660843	0.840148	0.260359
N	-2.424882	-1.294133	-0.690238
C	-4.621328	-0.585159	0.143588
C	-4.851052	-0.559483	1.660142
C	-5.077040	-1.931127	-0.412127
C	-5.438438	0.533444	-0.512626
C	-3.146927	-0.340609	-0.118408
C	3.797115	1.853087	-0.611382
C	-0.550976	0.128578	-0.511449
C	-1.377762	1.080733	0.064171
C	-1.133500	-1.066199	-0.882687
C	5.212080	1.628345	-1.090982
C	2.979027	2.698817	-1.562611
C	2.324891	-2.330226	-0.260624
C	1.648347	-3.610989	0.151919
H	-5.906749	-0.725993	1.883614
H	-4.566027	0.399257	2.094658
H	-4.279747	-1.340806	2.165822
H	-4.939997	-1.997478	-1.492324
H	-4.544763	-2.767429	0.042090
H	-6.140634	-2.067034	-0.206863
H	-5.290940	0.556275	-1.594441
H	-5.175684	1.514313	-0.116897
H	-6.503008	0.375496	-0.329285
H	3.815766	2.320245	0.377089
H	-0.995443	2.052978	0.355694
H	-0.550736	-1.847370	-1.360929
H	5.232138	1.153371	-2.073270
H	5.722519	2.588011	-1.171851
H	5.777328	1.010386	-0.392709
H	1.986683	2.920047	-1.168155
H	2.869294	2.212654	-2.533077
H	3.481860	3.653427	-1.720433
H	2.002988	-2.026600	-1.258595
H	3.409675	-2.444547	-0.274918
H	1.962744	-3.928432	1.146641
H	0.562331	-3.512671	0.145661
H	1.918360	-4.400738	-0.549701

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	1.913887
P2	O5	1.584191
P2	O4	1.636427
P2	O3	1.585258
O3	C13	1.455566
O4	C14	1.367543
O5	C19	1.447447
N6	C15	1.320101
N6	C12	1.331889
N7	C16	1.325390
N7	C12	1.325725
C8	C9	1.534069
C8	C10	1.525819
C8	C12	1.517335
C8	C11	1.532827
C9	H22	1.090516
C9	H21	1.091861
C9	H23	1.092047
C10	H26	1.091713
C10	H24	1.090875
C10	H25	1.090428
C11	H28	1.089837
C11	H27	1.092063
C11	H29	1.091728
C13	H30	1.093462
C13	C17	1.510844
C13	C18	1.513064
C14	C15	1.386186
C14	C16	1.380088
C15	H31	1.084626
C16	H32	1.085614
C17	H35	1.090396
C17	H34	1.089976
C17	H33	1.091280
C18	H36	1.090543
C18	H38	1.090426
C18	H37	1.090963
C19	C20	1.506073
C19	H39	1.091676
C19	H40	1.090885
C20	H42	1.090475
C20	H41	1.090453
C20	H43	1.090358

Solvation input


CPCM Dielectric	-0.02237450Eh
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	-1584.19651012	Eh
Nuclear Repulsion	1999.86450788	Eh
Electronic Energy	-3584.06101800	Eh
One Electron Energy	-6148.58280312	Eh
Two Electron Energy	2564.52178513	Eh
Potential Energy	-3163.09948706	Eh
Kinetic Energy	1578.90297694	Eh
Virial Ratio	2.00335267
Dispersion correction	-0.021063464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.30309	12.70982	1.40673
y	-6.11410	5.56553	-0.54857
z	-8.35188	6.55110	-1.80077
μ [Debye]			5.97327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19651012	Eh
Final Single Point Energy	-1584.21757358
CPCM Dielectric	-0.0223745	Eh
Nuclear Repulsion	1999.86450788	Eh
Dispersion correction	-0.021063464	Eh

Report data

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