butamifos_CONF341_water

Title:	butamifos_CONF341_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378604
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_CONF341_water
S	0.111862	2.183249	2.220365
P	0.780690	1.108662	0.766050
O	-0.309974	0.742836	-0.416178
O	1.843580	1.814962	-0.195804
O	-0.392362	-2.541540	-2.576078
O	-0.011711	-0.449715	-2.762667
N	1.433590	-0.314923	1.215517
N	-0.576198	-1.388663	-2.250866
C	2.072155	-1.315097	0.353211
C	3.561623	-1.446368	0.665887
C	1.373056	-2.658255	0.507737
C	4.383797	-0.185751	0.459226
C	-1.380455	-0.078351	-0.303848
C	1.776802	3.207535	-0.561535
C	-1.536700	-1.137425	-1.202643
C	-2.346734	0.114297	0.672224
C	-3.457129	-0.716822	0.764136
C	-2.631120	-1.988348	-1.107483
C	-3.586413	-1.773604	-0.137598
C	0.657111	3.522339	-1.524080
C	-4.511362	-0.458946	1.792623
H	1.966465	-0.976369	-0.680182
H	3.958125	-2.244166	0.032568
H	3.671676	-1.795626	1.697849
H	1.557081	-0.445861	2.210604
H	1.783461	-3.386572	-0.192054
H	0.301657	-2.580449	0.327663
H	1.512843	-3.049926	1.517327
H	4.079151	0.616789	1.130531
H	5.438407	-0.384849	0.652071
H	4.303541	0.182370	-0.564738
H	2.743867	3.416004	-1.015620
H	1.693577	3.810897	0.344483
H	-2.234159	0.936952	1.366053
H	-2.747431	-2.804760	-1.806407
H	-4.445487	-2.429169	-0.083847
H	-0.324803	3.448452	-1.057493
H	0.680938	2.870863	-2.397805
H	0.777343	4.549603	-1.869647
H	-5.361476	0.057615	1.342707
H	-4.139176	0.164771	2.603369
H	-4.888815	-1.389167	2.215883

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	1.927978
P2	N7	1.629384
P2	O4	1.598048
P2	O3	1.649557
O3	C13	1.353845
O4	C14	1.441346
O5	N8	1.211893
O6	N8	1.209218
N7	H25	1.011233
N7	C9	1.466862
N8	C15	1.443765
C9	H22	1.092615
C9	C11	1.522068
C9	C10	1.527584
C10	H24	1.095006
C10	H23	1.093064
C10	C12	1.519156
C11	H26	1.090223
C11	H28	1.091888
C11	H27	1.089209
C12	H29	1.089739
C12	H31	1.091080
C12	H30	1.090427
C13	C16	1.386912
C13	C15	1.397814
C14	H32	1.088516
C14	H33	1.091715
C14	C20	1.509736
C15	C18	1.389561
C16	H34	1.082050
C16	C17	1.390030
C17	C21	1.495223
C17	C19	1.395216
C18	C19	1.378179
C18	H35	1.080996
C19	H36	1.081972
C20	H38	1.090130
C20	H37	1.089641
C20	H39	1.090479
C21	H41	1.088510
C21	H40	1.091766
C21	H42	1.089464

Solvation input


CPCM Dielectric	-0.03007236Eh
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	-1658.11136638	Eh
Nuclear Repulsion	2223.69954441	Eh
Electronic Energy	-3881.81091079	Eh
One Electron Energy	-6697.73854970	Eh
Two Electron Energy	2815.92763891	Eh
Potential Energy	-3310.83857198	Eh
Kinetic Energy	1652.72720560	Eh
Virial Ratio	2.00325774
Dispersion correction	-0.024384026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.96978	-9.88526	-0.91548
y	-3.15442	2.42145	-0.73296
z	4.82561	-3.78658	1.03902
μ [Debye]			3.98253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11136638	Eh
Final Single Point Energy	-1658.1357504
CPCM Dielectric	-0.03007236	Eh
Nuclear Repulsion	2223.69954441	Eh
Dispersion correction	-0.024384026	Eh

Report data

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