butamifos_CONF116_water

Title:	butamifos_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378619
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_CONF116_water
S	0.034426	2.104530	1.777468
P	0.686640	0.604817	0.761419
O	-0.266538	-0.743540	0.853606
O	0.693452	0.756379	-0.833872
O	-0.796785	-1.145572	-2.992609
O	0.054912	-2.288240	-1.400584
N	2.160702	0.060985	1.198203
N	-0.771333	-1.525294	-1.844365
C	2.876309	-1.074089	0.604981
C	4.359606	-0.738838	0.480807
C	2.665218	-2.343709	1.415222
C	4.658767	0.452063	-0.413328
C	-1.537318	-0.710309	0.361578
C	0.597838	2.021468	-1.517008
C	-1.814694	-1.057230	-0.960832
C	-2.571927	-0.290738	1.176401
C	-3.881012	-0.227330	0.704832
C	-3.106221	-0.974535	-1.455609
C	-4.132023	-0.570226	-0.621214
C	1.908476	2.765691	-1.537899
C	-4.982519	0.203828	1.619928
H	2.478454	-1.223078	-0.401442
H	4.866207	-1.625362	0.090497
H	4.770195	-0.570159	1.482191
H	2.447958	0.305981	2.137696
H	3.044981	-2.221381	2.431881
H	3.196490	-3.180195	0.960148
H	1.611601	-2.613024	1.478561
H	5.734776	0.603030	-0.510020
H	4.258446	0.303292	-1.418250
H	4.234414	1.374999	-0.018368
H	-0.187862	2.622530	-1.056346
H	0.277134	1.766833	-2.526139
H	-2.346989	-0.007976	2.196878
H	-3.317203	-1.245708	-2.480958
H	-5.140953	-0.523669	-1.008979
H	2.696098	2.180030	-2.011139
H	2.233105	3.046434	-0.535721
H	1.782692	3.683635	-2.113306
H	-4.720643	1.122096	2.145750
H	-5.172428	-0.556583	2.379333
H	-5.910754	0.373004	1.077424

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	1.925325
P2	O4	1.602489
P2	N7	1.630764
P2	O3	1.653818
O3	C13	1.363113
O4	C14	1.440926
O5	N8	1.209670
O6	N8	1.209012
N7	C9	1.467106
N7	H25	1.012515
N8	C15	1.445101
C9	H22	1.092416
C9	C10	1.525773
C9	C11	1.520850
C10	H23	1.093120
C10	H24	1.095356
C10	C12	1.518954
C11	H26	1.092144
C11	H28	1.089335
C11	H27	1.090436
C12	H30	1.091906
C12	H29	1.090842
C12	H31	1.089899
C13	C15	1.395012
C13	C16	1.382169
C14	H32	1.091242
C14	H33	1.089053
C14	C20	1.507341
C15	C18	1.385527
C16	H34	1.082555
C16	C17	1.392875
C17	C21	1.495532
C17	C19	1.392473
C18	H35	1.081383
C18	C19	1.382733
C19	H36	1.081882
C20	H38	1.090212
C20	H37	1.089634
C20	H39	1.090659
C21	H40	1.090084
C21	H42	1.088371
C21	H41	1.091323

Solvation input


CPCM Dielectric	-0.02790614Eh
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	-1658.11281874	Eh
Nuclear Repulsion	2227.20159147	Eh
Electronic Energy	-3885.31441020	Eh
One Electron Energy	-6705.26561091	Eh
Two Electron Energy	2819.95120070	Eh
Potential Energy	-3310.85461379	Eh
Kinetic Energy	1652.74179506	Eh
Virial Ratio	2.00324977
Dispersion correction	-0.024084918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.51257	-16.21104	-0.69847
y	3.63585	-3.43784	0.19801
z	1.23506	-0.75227	0.48279
μ [Debye]			2.21610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11281874	Eh
Final Single Point Energy	-1658.13690365
CPCM Dielectric	-0.02790614	Eh
Nuclear Repulsion	2227.20159147	Eh
Dispersion correction	-0.024084918	Eh

Report data

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