Tebupirimfos_CONF95_water

Title:	Tebupirimfos_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392744
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_CONF95_water
S	1.539131	0.227210	1.904886
P	1.769373	-0.072315	0.025416
O	3.051989	0.534557	-0.679848
O	0.606095	0.539637	-0.934638
O	1.766985	-1.580437	-0.475241
N	-2.744172	1.082179	0.288966
N	-2.653711	-1.012767	-0.773081
C	-4.763154	-0.308932	0.197703
C	-5.415221	0.887919	0.883120
C	-4.849992	-1.525791	1.127020
C	-5.513566	-0.608065	-1.104623
C	-3.301641	-0.053642	-0.112537
C	3.745659	1.724649	-0.210592
C	-0.716836	0.321801	-0.643837
C	-1.457233	1.269333	0.030563
C	-1.372786	-0.830101	-1.039951
C	5.109769	1.700019	-0.859807
C	2.948193	2.963957	-0.551946
C	2.373832	-2.651036	0.279554
C	3.880696	-2.577899	0.282941
H	-5.387468	1.783196	0.261222
H	-4.942223	1.126337	1.835826
H	-6.463264	0.660084	1.084847
H	-4.311617	-1.352215	2.060904
H	-5.892412	-1.730244	1.377688
H	-4.438703	-2.421216	0.661115
H	-5.120262	-1.491052	-1.606932
H	-5.456046	0.231384	-1.800250
H	-6.568375	-0.789627	-0.891392
H	3.854645	1.640513	0.873670
H	-1.007240	2.200093	0.359101
H	-0.857284	-1.612059	-1.586653
H	5.654686	0.789413	-0.609815
H	5.037477	1.777377	-1.945665
H	5.694668	2.546521	-0.501387
H	1.989357	2.990036	-0.032530
H	2.766781	3.035671	-1.625109
H	3.506752	3.848068	-0.244685
H	1.975636	-2.642994	1.295741
H	2.029228	-3.559866	-0.209520
H	4.272298	-3.477631	0.757762
H	4.283042	-2.532385	-0.728867
H	4.252973	-1.722587	0.847522

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	1.917064
P2	O4	1.627699
P2	O3	1.584549
P2	O5	1.589055
O3	C13	1.455231
O4	C14	1.371920
O5	C19	1.443662
N6	C12	1.327428
N6	C15	1.325900
N7	C16	1.321119
N7	C12	1.332686
C8	C12	1.515732
C8	C9	1.525595
C8	C10	1.533596
C8	C11	1.532531
C9	H22	1.090055
C9	H23	1.091328
C9	H21	1.090435
C10	H26	1.089960
C10	H25	1.091455
C10	H24	1.091840
C11	H27	1.089343
C11	H29	1.091354
C11	H28	1.091733
C13	H30	1.092969
C13	C18	1.512732
C13	C17	1.510921
C14	C15	1.378702
C14	C16	1.383494
C15	H31	1.084779
C16	H32	1.084474
C17	H35	1.089558
C17	H34	1.091008
C17	H33	1.090245
C18	H37	1.090748
C18	H38	1.089977
C18	H36	1.090798
C19	C20	1.508642
C19	H40	1.088080
C19	H39	1.091449
C20	H43	1.090367
C20	H41	1.090103
C20	H42	1.089821

Solvation input


CPCM Dielectric	-0.02194900Eh
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	-1584.18685456	Eh
Nuclear Repulsion	2000.56537467	Eh
Electronic Energy	-3584.75222923	Eh
One Electron Energy	-6150.45746521	Eh
Two Electron Energy	2565.70523598	Eh
Potential Energy	-3163.12323138	Eh
Kinetic Energy	1578.93637682	Eh
Virial Ratio	2.00332533
Dispersion correction	-0.020947587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.26031	7.95462	1.69430
y	-0.67114	0.47021	-0.20093
z	-0.49419	-0.02082	-0.51502
μ [Debye]			4.53001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18685456	Eh
Final Single Point Energy	-1584.20780214
CPCM Dielectric	-0.021949	Eh
Nuclear Repulsion	2000.56537467	Eh
Dispersion correction	-0.020947587	Eh

Report data

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