Tebupirimfos_CONF223_water

Title:	Tebupirimfos_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392858
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_CONF223_water
S	1.822791	-0.002251	1.893787
P	1.953364	0.116811	-0.017236
O	3.183088	0.905246	-0.631475
O	0.723635	0.893928	-0.755069
O	1.968640	-1.241617	-0.840212
N	-2.427081	-0.838280	-1.124224
N	-2.561283	0.618834	0.716111
C	-4.514295	-0.708761	0.156511
C	-5.002207	-1.739821	-0.856578
C	-5.410419	0.532115	0.074158
C	-4.602525	-1.311112	1.563648
C	-3.080873	-0.292545	-0.107174
C	3.834698	2.026242	0.034125
C	-0.563278	0.474427	-0.524740
C	-1.171364	-0.462998	-1.332102
C	-1.313998	1.001269	0.511755
C	5.172682	2.199186	-0.645477
C	2.969394	3.264739	-0.043826
C	2.295956	-2.523853	-0.258852
C	1.042607	-3.255024	0.148076
H	-6.034599	-2.008682	-0.626882
H	-4.410979	-2.655330	-0.830504
H	-4.982381	-1.356119	-1.876810
H	-5.133092	1.283180	0.813086
H	-5.358962	0.994441	-0.913581
H	-6.449717	0.253045	0.256221
H	-5.627536	-1.623728	1.770491
H	-4.312441	-0.594147	2.331263
H	-3.961411	-2.189308	1.661453
H	3.988324	1.747282	1.079625
H	-0.648025	-0.907887	-2.171118
H	-0.900076	1.753309	1.174548
H	5.771836	1.290782	-0.586447
H	5.056267	2.475950	-1.694295
H	5.726857	2.995081	-0.148615
H	2.742505	3.526456	-1.078044
H	3.502536	4.102175	0.406197
H	2.032506	3.148231	0.501883
H	2.835936	-3.061880	-1.035884
H	2.971040	-2.391695	0.587754
H	0.510655	-2.725378	0.938702
H	0.367306	-3.391842	-0.696785
H	1.311804	-4.242028	0.525211

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	1.919175
P2	O3	1.584658
P2	O5	1.588348
P2	O4	1.631117
O3	C13	1.457481
O4	C14	1.373018
O5	C19	1.445422
N6	C12	1.326522
N6	C15	1.326980
N7	C16	1.320507
N7	C12	1.333561
C8	C11	1.533182
C8	C9	1.525612
C8	C12	1.515739
C8	C10	1.532838
C9	H21	1.091274
C9	H22	1.090132
C9	H23	1.090181
C10	H26	1.091406
C10	H25	1.091797
C10	H24	1.089506
C11	H28	1.089688
C11	H27	1.091403
C11	H29	1.091706
C13	C18	1.512846
C13	H30	1.092927
C13	C17	1.510619
C14	C15	1.378538
C14	C16	1.384003
C15	H31	1.084324
C16	H32	1.084523
C17	H35	1.089693
C17	H33	1.089802
C17	H34	1.090949
C18	H37	1.089982
C18	H38	1.090473
C18	H36	1.090679
C19	C20	1.507012
C19	H39	1.088499
C19	H40	1.090846
C20	H42	1.090202
C20	H41	1.090224
C20	H43	1.090355

Solvation input


CPCM Dielectric	-0.02119765Eh
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	-1584.18602946	Eh
Nuclear Repulsion	2014.06851207	Eh
Electronic Energy	-3598.25454153	Eh
One Electron Energy	-6177.40273369	Eh
Two Electron Energy	2579.14819216	Eh
Potential Energy	-3163.11444039	Eh
Kinetic Energy	1578.92841093	Eh
Virial Ratio	2.00332987
Dispersion correction	-0.021254426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56387	13.84518	1.28131
y	-3.20847	3.18616	-0.02231
z	0.03850	-0.50947	-0.47097
μ [Debye]			3.47034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18602946	Eh
Final Single Point Energy	-1584.20728389
CPCM Dielectric	-0.02119765	Eh
Nuclear Repulsion	2014.06851207	Eh
Dispersion correction	-0.021254426	Eh

Report data

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