butamifos_CONF447_water

Title:	butamifos_CONF447_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/279734
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
butamifos_CONF447_water
S	-0.092697	2.682918	1.596582
P	0.606688	1.270613	0.485958
O	-0.484388	0.683639	-0.609277
O	1.737829	1.671537	-0.564520
O	-1.440953	-1.901936	-3.465902
O	0.225495	-0.945589	-2.545147
N	1.205762	-0.005640	1.296915
N	-0.908795	-1.365593	-2.518461
C	1.860286	-1.198999	0.752049
C	3.294567	-1.307145	1.265667
C	1.059162	-2.444503	1.100242
C	4.202546	-0.153810	0.872585
C	-1.430772	-0.246942	-0.357689
C	1.621663	2.832226	-1.416507
C	-1.679114	-1.248251	-1.301390
C	-2.212012	-0.203782	0.789930
C	-3.209524	-1.141146	1.022238
C	-2.690884	-2.179717	-1.086663
C	-3.436105	-2.136382	0.069579
C	2.525044	3.932483	-0.921333
C	-4.038897	-1.082307	2.264328
H	1.888798	-1.094182	-0.334405
H	3.711567	-2.242581	0.883993
H	3.270172	-1.408007	2.355741
H	1.136573	0.039739	2.304803
H	0.996504	-2.576293	2.182462
H	1.535606	-3.332318	0.683455
H	0.044246	-2.393783	0.706433
H	4.249004	-0.033409	-0.210996
H	3.873707	0.792598	1.301607
H	5.219141	-0.331831	1.224660
H	0.586055	3.174202	-1.468197
H	1.909240	2.501218	-2.413670
H	-2.049532	0.589290	1.509237
H	-2.878230	-2.955312	-1.815405
H	-4.207858	-2.876826	0.233547
H	2.482700	4.771811	-1.615911
H	3.561812	3.600618	-0.860846
H	2.213946	4.291139	0.059738
H	-3.956437	-2.011824	2.828860
H	-5.093549	-0.951885	2.017989
H	-3.738395	-0.262392	2.913603

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	1.928012
P2	O3	1.653640
P2	N7	1.626457
P2	O4	1.594906
O3	C13	1.350896
O4	C14	1.444498
O5	N8	1.211817
O6	N8	1.209847
N7	C9	1.466079
N7	H25	1.011279
N8	C15	1.445137
C9	C10	1.527305
C9	C11	1.521288
C9	H22	1.091871
C10	C12	1.519579
C10	H24	1.095002
C10	H23	1.092980
C11	H26	1.092014
C11	H27	1.090379
C11	H28	1.089822
C12	H29	1.091239
C12	H31	1.090465
C12	H30	1.089900
C13	C15	1.398165
C13	C16	1.388967
C14	C20	1.507269
C14	H32	1.091835
C14	H33	1.089312
C15	C18	1.391911
C16	C17	1.388398
C16	H34	1.082943
C17	C21	1.494694
C17	C19	1.396207
C18	C19	1.376273
C18	H35	1.080607
C19	H36	1.082010
C20	H37	1.090277
C20	H38	1.090266
C20	H39	1.089916
C21	H41	1.090864
C21	H40	1.090641
C21	H42	1.088173

Solvation input


CPCM Dielectric	-0.03051150Eh
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	-1658.11159170	Eh
Nuclear Repulsion	2207.74785391	Eh
Electronic Energy	-3865.85944562	Eh
One Electron Energy	-6665.66491625	Eh
Two Electron Energy	2799.80547063	Eh
Potential Energy	-3310.83849858	Eh
Kinetic Energy	1652.72690688	Eh
Virial Ratio	2.00325806
Dispersion correction	-0.023853594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.11067	-14.61450	-0.50383
y	-4.70850	3.31833	-1.39018
z	12.06082	-10.27892	1.78191
μ [Debye]			5.88558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.1115917	Eh
CPCM Dielectric	-0.0305115	Eh
Nuclear Repulsion	2207.74785391	Eh
Dispersion correction	-0.023853594	Eh

Report data

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