Tebupirimfos_CONF140_water

Title:	Tebupirimfos_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392899
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_CONF140_water
S	1.600228	-0.561906	1.809180
P	1.790313	-0.391985	-0.091892
O	2.070030	1.051765	-0.689532
O	0.477110	-0.787108	-0.965265
O	2.877413	-1.296262	-0.810842
N	-2.458614	0.994803	0.224408
N	-3.074559	-1.104824	-0.622433
C	-4.827900	0.359589	0.204520
C	-5.021146	1.693463	0.919472
C	-5.408226	-0.759188	1.076129
C	-5.569208	0.399483	-1.137310
C	-3.364602	0.073521	-0.070234
C	3.158210	1.879826	-0.181103
C	-0.803920	-0.457568	-0.620660
C	-1.185583	0.740945	-0.050329
C	-1.809992	-1.370608	-0.888749
C	3.965090	2.337635	-1.373858
C	2.552653	3.015253	0.610690
C	3.500807	-2.449371	-0.199745
C	4.832535	-2.074493	0.396302
H	-6.085255	1.853919	1.100603
H	-4.658050	2.535045	0.329718
H	-4.516742	1.717954	1.885863
H	-5.345872	-1.731303	0.588466
H	-4.888667	-0.827367	2.033838
H	-6.460728	-0.558801	1.283708
H	-6.628252	0.606813	-0.973468
H	-5.493923	-0.548728	-1.669436
H	-5.174309	1.183183	-1.786862
H	3.794368	1.276410	0.473966
H	-0.473553	1.523656	0.185588
H	-1.578033	-2.331267	-1.336851
H	3.359849	2.933983	-2.058142
H	4.796625	2.955467	-1.035482
H	4.379248	1.490626	-1.921097
H	1.891000	3.619696	-0.011558
H	3.344441	3.661958	0.988720
H	1.987290	2.643676	1.465408
H	2.838899	-2.880684	0.552307
H	3.615208	-3.175595	-1.002577
H	4.717856	-1.365793	1.216737
H	5.312818	-2.969805	0.791832
H	5.497216	-1.641091	-0.350991

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	1.918093
P2	O4	1.625855
P2	O3	1.587397
P2	O5	1.586314
O3	C13	1.458877
O4	C14	1.366890
O5	C19	1.446278
N6	C15	1.326850
N6	C12	1.325288
N7	C12	1.333246
N7	C16	1.319354
C8	C11	1.533505
C8	C9	1.525687
C8	C12	1.516102
C8	C10	1.532365
C9	H22	1.089912
C9	H21	1.091276
C9	H23	1.090383
C10	H24	1.089363
C10	H26	1.091332
C10	H25	1.091694
C11	H29	1.091810
C11	H27	1.091515
C11	H28	1.089922
C13	C17	1.511062
C13	C18	1.510904
C13	H30	1.094497
C14	C16	1.384809
C14	C15	1.381078
C15	H31	1.084103
C16	H32	1.085111
C17	H34	1.089801
C17	H35	1.090148
C17	H33	1.090959
C18	H36	1.091022
C18	H37	1.089983
C18	H38	1.090068
C19	C20	1.506421
C19	H40	1.088590
C19	H39	1.090750
C20	H41	1.090193
C20	H42	1.090275
C20	H43	1.089993

Solvation input


CPCM Dielectric	-0.02236678Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18492456	Eh
Nuclear Repulsion	1988.60507130	Eh
Electronic Energy	-3572.78999586	Eh
One Electron Energy	-6126.41648946	Eh
Two Electron Energy	2553.62649361	Eh
Potential Energy	-3163.10447708	Eh
Kinetic Energy	1578.91955252	Eh
Virial Ratio	2.00333479
Dispersion correction	-0.020665582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.37978	8.41044	2.03066
y	9.54027	-9.52265	0.01762
z	1.01396	-1.59303	-0.57907
μ [Debye]			5.36747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18492456	Eh
Final Single Point Energy	-1584.20559014
CPCM Dielectric	-0.02236678	Eh
Nuclear Repulsion	1988.6050713	Eh
Dispersion correction	-0.020665582	Eh

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