butamifos_CONF61_water

Title:	butamifos_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378592
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_CONF61_water
S	0.541780	1.595633	1.979089
P	0.859222	1.154988	0.132583
O	-0.492201	0.859392	-0.767405
O	1.472632	2.322330	-0.770516
O	-0.215977	-2.951071	-1.941689
O	-0.118272	-0.963690	-2.712473
N	1.763520	-0.186106	-0.137038
N	-0.524713	-1.780828	-1.918386
C	2.851626	-0.628885	0.740664
C	2.854967	-2.151009	0.828867
C	4.187977	-0.075770	0.270859
C	1.579220	-2.731769	1.416630
C	-1.419405	-0.055743	-0.370103
C	1.163833	3.716070	-0.573908
C	-1.448418	-1.351587	-0.895624
C	-2.356080	0.300517	0.582870
C	-3.321123	-0.600481	1.024526
C	-2.394812	-2.265179	-0.452857
C	-3.324436	-1.888762	0.496190
C	-0.241234	4.079296	-0.988019
C	-4.327011	-0.173686	2.044959
H	2.635072	-0.232888	1.735180
H	3.708103	-2.444148	1.445820
H	3.038720	-2.570680	-0.165581
H	1.919210	-0.416263	-1.114300
H	4.425062	-0.426591	-0.735820
H	4.993358	-0.393083	0.933839
H	4.177566	1.014846	0.254426
H	0.715701	-2.549377	0.777540
H	1.665957	-3.810832	1.546956
H	1.362427	-2.298730	2.395073
H	1.893838	4.247392	-1.181982
H	1.342581	3.977590	0.470851
H	-2.329224	1.304720	0.985527
H	-2.420977	-3.264343	-0.864601
H	-4.066079	-2.605075	0.823762
H	-0.993244	3.640806	-0.331742
H	-0.450252	3.776754	-2.013976
H	-0.351113	5.162580	-0.931081
H	-4.990125	0.591506	1.638468
H	-3.838093	0.259238	2.918097
H	-4.941103	-1.008774	2.376137

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	1.924713
P2	N7	1.639812
P2	O4	1.598295
P2	O3	1.650363
O3	C13	1.361994
O4	C14	1.441014
O5	N8	1.210508
O6	N8	1.209745
N7	C9	1.466420
N7	H25	1.015998
N8	C15	1.443441
C9	C10	1.524681
C9	H22	1.092141
C9	C11	1.520686
C10	H23	1.092887
C10	C12	1.519960
C10	H24	1.094904
C11	H27	1.090353
C11	H28	1.090789
C11	H26	1.092102
C12	H30	1.090360
C12	H31	1.091729
C12	H29	1.089664
C13	C16	1.382910
C13	C15	1.398651
C14	H32	1.088561
C14	H33	1.091726
C14	C20	1.509183
C15	C18	1.387932
C16	H34	1.082256
C16	C17	1.392180
C17	C21	1.495075
C17	C19	1.392414
C18	C19	1.380790
C18	H35	1.080993
C19	H36	1.081870
C20	H37	1.090180
C20	H38	1.089866
C20	H39	1.090330
C21	H40	1.091088
C21	H41	1.090337
C21	H42	1.088191

Solvation input


CPCM Dielectric	-0.02821638Eh
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	-1658.11175037	Eh
Nuclear Repulsion	2227.80143869	Eh
Electronic Energy	-3885.91318906	Eh
One Electron Energy	-6706.20104124	Eh
Two Electron Energy	2820.28785218	Eh
Potential Energy	-3310.85507103	Eh
Kinetic Energy	1652.74332065	Eh
Virial Ratio	2.00324819
Dispersion correction	-0.023898571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.99328	-6.96408	-0.97080
y	0.52660	-0.08548	0.44113
z	9.98946	-9.23270	0.75676
μ [Debye]			3.32358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11175037	Eh
Final Single Point Energy	-1658.13564894
CPCM Dielectric	-0.02821638	Eh
Nuclear Repulsion	2227.80143869	Eh
Dispersion correction	-0.023898571	Eh

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