butamifos_CONF494_water

Title:	butamifos_CONF494_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378598
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butamifos_CONF494_water
S	0.004180	2.771340	1.641794
P	0.657632	1.333129	0.536630
O	-0.462648	0.754938	-0.534773
O	1.781687	1.711349	-0.529547
O	0.229269	-0.894604	-2.467051
O	-1.449434	-1.876952	-3.337027
N	1.248210	0.055392	1.350003
N	-0.899242	-1.327277	-2.407862
C	1.859004	-1.159382	0.800478
C	3.314880	-1.282250	1.244161
C	1.058642	-2.385275	1.214682
C	4.227421	-0.164639	0.768067
C	-1.390192	-0.186694	-0.252495
C	1.593414	2.747414	-1.515744
C	-1.639866	-1.208959	-1.172068
C	-2.149000	-0.134297	0.909386
C	-3.118608	-1.089212	1.184683
C	-2.625514	-2.157827	-0.915804
C	-3.343693	-2.108643	0.257652
C	2.855387	3.565885	-1.601669
C	-3.908797	-1.030754	2.451975
H	1.833948	-1.077571	-0.288004
H	3.691272	-2.238741	0.872457
H	3.344155	-1.348440	2.336755
H	1.210317	0.115734	2.359156
H	1.063841	-2.504475	2.300370
H	1.492024	-3.285881	0.778743
H	0.021222	-2.321951	0.886762
H	3.938474	0.803807	1.175772
H	5.254996	-0.352268	1.081140
H	4.227150	-0.085029	-0.320451
H	0.746129	3.382209	-1.245609
H	1.363964	2.263247	-2.465892
H	-1.988339	0.677689	1.607870
H	-2.814349	-2.950177	-1.625962
H	-4.094212	-2.862857	0.454601
H	3.060118	4.078046	-0.661094
H	2.741458	4.321881	-2.378837
H	3.717108	2.949226	-1.859298
H	-3.697999	-0.125934	3.018811
H	-3.678523	-1.887550	3.087241
H	-4.979073	-1.065118	2.246832

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	1.927910
P2	O3	1.654460
P2	N7	1.625721
P2	O4	1.594768
O3	C13	1.351551
O4	C14	1.442727
O5	N8	1.210060
O6	N8	1.211694
N7	H25	1.011665
N7	C9	1.466534
N8	C15	1.445583
C9	C11	1.521499
C9	H22	1.091840
C9	C10	1.526934
C10	H23	1.093028
C10	H24	1.094988
C10	C12	1.519359
C11	H26	1.092224
C11	H27	1.090392
C11	H28	1.089854
C12	H31	1.091425
C12	H30	1.090472
C12	H29	1.089771
C13	C16	1.388705
C13	C15	1.397490
C14	C20	1.506603
C14	H33	1.090801
C14	H32	1.092625
C15	C18	1.391950
C16	H34	1.083057
C16	C17	1.388449
C17	C19	1.396170
C17	C21	1.494605
C18	C19	1.376662
C18	H35	1.080649
C19	H36	1.082084
C20	H39	1.090506
C20	H38	1.090183
C20	H37	1.090369
C21	H42	1.090301
C21	H40	1.088319
C21	H41	1.091187

Solvation input


CPCM Dielectric	-0.03047262Eh
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	-1658.11238370	Eh
Nuclear Repulsion	2210.46899637	Eh
Electronic Energy	-3868.58138007	Eh
One Electron Energy	-6671.01090878	Eh
Two Electron Energy	2802.42952870	Eh
Potential Energy	-3310.83584327	Eh
Kinetic Energy	1652.72345957	Eh
Virial Ratio	2.00326063
Dispersion correction	-0.024047144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.60714	-15.11320	-0.50606
y	-5.98017	4.42758	-1.55259
z	10.22183	-8.50667	1.71516
μ [Debye]			6.01951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.1123837	Eh
Final Single Point Energy	-1658.13643085
CPCM Dielectric	-0.03047262	Eh
Nuclear Repulsion	2210.46899637	Eh
Dispersion correction	-0.024047144	Eh

Report data

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