Tebupirimfos_CONF16_water

Title:	Tebupirimfos_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392890
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_CONF16_water
S	2.143222	-0.042035	2.066657
P	2.013260	-0.260643	0.166316
O	1.953870	1.041894	-0.734127
O	0.688491	-1.032780	-0.374385
O	3.130703	-1.136525	-0.542186
N	-2.338107	0.803621	0.486391
N	-2.867497	-1.155368	-0.686393
C	-4.686723	0.313634	-0.010663
C	-4.979157	1.391479	1.030740
C	-5.512015	-0.932762	0.321119
C	-5.088026	0.833075	-1.398350
C	-3.211166	-0.032234	-0.055505
C	2.618906	2.290378	-0.391885
C	-0.606918	-0.632602	-0.225010
C	-1.044330	0.516451	0.407363
C	-1.585687	-1.452517	-0.766984
C	4.100685	2.183564	-0.677605
C	1.934224	3.365773	-1.202361
C	3.807392	-2.233399	0.111962
C	2.928298	-3.450063	0.259959
H	-6.051636	1.591162	1.052024
H	-4.474867	2.331016	0.809301
H	-4.683020	1.078649	2.033133
H	-6.569550	-0.669632	0.376049
H	-5.403888	-1.709833	-0.433832
H	-5.225942	-1.355871	1.285827
H	-4.941949	0.075734	-2.169513
H	-4.510500	1.716102	-1.677982
H	-6.143392	1.112138	-1.402328
H	2.457814	2.474039	0.673814
H	-0.367126	1.227244	0.866509
H	-1.311114	-2.368712	-1.279699
H	4.284022	1.932736	-1.723155
H	4.577323	3.141892	-0.472484
H	4.587006	1.437252	-0.048460
H	2.073114	3.206691	-2.272671
H	2.360426	4.335590	-0.948359
H	0.865625	3.404179	-0.989868
H	4.662420	-2.445185	-0.526198
H	4.182751	-1.896417	1.079578
H	2.099495	-3.278690	0.947574
H	2.527548	-3.776304	-0.699388
H	3.527460	-4.264844	0.667378

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	1.917283
P2	O4	1.625905
P2	O3	1.584591
P2	O5	1.586765
O3	C13	1.455374
O4	C14	1.364016
O5	C19	1.445320
N6	C15	1.327619
N6	C12	1.324589
N7	C16	1.318268
N7	C12	1.333251
C8	C11	1.535102
C8	C9	1.527019
C8	C12	1.516214
C8	C10	1.531238
C9	H22	1.089070
C9	H23	1.091032
C9	H21	1.091118
C10	H26	1.091568
C10	H24	1.091162
C10	H25	1.088798
C11	H28	1.091543
C11	H29	1.091645
C11	H27	1.090686
C13	C17	1.512850
C13	H30	1.093342
C13	C18	1.510674
C14	C16	1.387078
C14	C15	1.382587
C15	H31	1.083811
C16	H32	1.085210
C17	H34	1.089794
C17	H35	1.090556
C17	H33	1.090735
C18	H36	1.090945
C18	H38	1.090198
C18	H37	1.089362
C19	C20	1.508304
C19	H39	1.087738
C19	H40	1.091207
C20	H43	1.090346
C20	H41	1.090457
C20	H42	1.089670

Solvation input


CPCM Dielectric	-0.02150345Eh
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	-1584.18504297	Eh
Nuclear Repulsion	1996.65928350	Eh
Electronic Energy	-3580.84432647	Eh
One Electron Energy	-6142.43067160	Eh
Two Electron Energy	2561.58634513	Eh
Potential Energy	-3163.10010802	Eh
Kinetic Energy	1578.91506505	Eh
Virial Ratio	2.00333772
Dispersion correction	-0.020624205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.76315	14.25592	1.49277
y	7.00299	-6.91836	0.08463
z	-5.18421	4.41198	-0.77223
μ [Debye]			4.27736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18504297	Eh
Final Single Point Energy	-1584.20566717
CPCM Dielectric	-0.02150345	Eh
Nuclear Repulsion	1996.6592835	Eh
Dispersion correction	-0.020624205	Eh

Report data

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