Tebupirimfos_CONF465_water

Title:	Tebupirimfos_CONF465_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392776
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_CONF465_water
S	3.663385	-0.172266	1.348864
P	2.050375	-0.191722	0.317003
O	1.895502	0.826814	-0.891212
O	0.781778	0.116650	1.296080
O	1.648363	-1.521288	-0.459904
N	-2.527859	-1.095111	0.500535
N	-2.398118	1.185265	-0.049117
C	-4.490035	-0.000183	-0.459333
C	-5.291236	-1.102958	0.230653
C	-4.442051	-0.278911	-1.967948
C	-5.186528	1.338435	-0.213977
C	-3.058288	0.033956	0.040506
C	2.713459	2.024885	-1.042720
C	-0.510721	0.080742	0.829347
C	-1.264096	-1.074777	0.894089
C	-1.134328	1.212478	0.341822
C	2.567489	2.453128	-2.483278
C	2.285104	3.096624	-0.066371
C	1.803465	-2.826983	0.148769
C	3.046609	-3.501413	-0.368145
H	-4.892397	-2.095814	0.030090
H	-6.320954	-1.082041	-0.130252
H	-5.319322	-0.963175	1.312800
H	-3.898116	0.500129	-2.504336
H	-3.962897	-1.235316	-2.184239
H	-5.455276	-0.315991	-2.373004
H	-4.709181	2.159225	-0.746269
H	-5.206103	1.591570	0.847813
H	-6.220680	1.278995	-0.557324
H	3.750681	1.742117	-0.847193
H	-0.844691	-1.995724	1.285366
H	-0.610468	2.159852	0.280942
H	3.207686	3.315820	-2.666449
H	2.871501	1.662784	-3.169239
H	1.540970	2.742504	-2.712451
H	2.393247	2.776567	0.970493
H	1.251549	3.401949	-0.234093
H	2.917437	3.974627	-0.201843
H	1.822305	-2.744118	1.237123
H	0.907189	-3.382212	-0.123047
H	3.945759	-2.959885	-0.075162
H	3.107999	-4.507033	0.048530
H	3.028258	-3.590106	-1.454280

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	1.914920
P2	O4	1.631877
P2	O3	1.587824
P2	O5	1.591523
O3	C13	1.458555
O4	C14	1.374657
O5	C19	1.448923
N6	C15	1.323781
N6	C12	1.329577
N7	C12	1.330176
N7	C16	1.323155
C8	C12	1.516873
C8	C11	1.528790
C8	C9	1.527782
C8	C10	1.534898
C9	H23	1.091499
C9	H21	1.088605
C9	H22	1.091334
C10	H25	1.091367
C10	H26	1.091820
C10	H24	1.091092
C11	H27	1.088527
C11	H29	1.091279
C11	H28	1.091723
C13	H30	1.092711
C13	C17	1.509936
C13	C18	1.511744
C14	C16	1.381084
C14	C15	1.380938
C15	H31	1.084962
C16	H32	1.084275
C17	H35	1.090871
C17	H33	1.089790
C17	H34	1.089775
C18	H36	1.090513
C18	H37	1.090683
C18	H38	1.090453
C19	H39	1.091667
C19	H40	1.088795
C19	C20	1.505810
C20	H42	1.090256
C20	H43	1.089905
C20	H41	1.089753

Solvation input


CPCM Dielectric	-0.02514081Eh
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	-1584.18503961	Eh
Nuclear Repulsion	2012.45869652	Eh
Electronic Energy	-3596.64373612	Eh
One Electron Energy	-6173.66652934	Eh
Two Electron Energy	2577.02279322	Eh
Potential Energy	-3163.10199854	Eh
Kinetic Energy	1578.91695894	Eh
Virial Ratio	2.00333652
Dispersion correction	-0.021392024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.12780	18.07678	-0.05102
y	2.42073	-2.47821	-0.05748
z	-13.09690	12.34441	-0.75249
μ [Debye]			1.92262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18503961	Eh
Final Single Point Energy	-1584.20643163
CPCM Dielectric	-0.02514081	Eh
Nuclear Repulsion	2012.45869652	Eh
Dispersion correction	-0.021392024	Eh

Report data

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