butamifos_CONF110_octanol

Title:	butamifos_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378647
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_CONF110_octanol
S	0.466343	2.032873	1.761364
P	0.735271	1.212842	0.035634
O	-0.643292	0.762268	-0.751738
O	1.315374	2.171197	-1.102885
O	0.148258	-1.086716	-2.486356
O	-1.313622	-2.551497	-2.981062
N	1.643912	-0.143648	0.032642
N	-0.863218	-1.705003	-2.243660
C	2.710099	-0.455542	0.984962
C	2.622399	-1.924718	1.386074
C	4.071562	-0.092552	0.411562
C	1.313498	-2.293621	2.066183
C	-1.446624	-0.237337	-0.307615
C	0.797237	3.499932	-1.320013
C	-1.580613	-1.438595	-1.015508
C	-2.220689	-0.038514	0.824647
C	-3.094065	-1.013185	1.292334
C	-2.459225	-2.415923	-0.559398
C	-3.193278	-2.212423	0.589330
C	1.761727	4.535270	-0.797377
C	-3.930466	-0.755653	2.504534
H	2.528770	0.153749	1.873030
H	3.458219	-2.139224	2.057273
H	2.776090	-2.550413	0.500208
H	1.716862	-0.632209	-0.852818
H	4.118191	0.967118	0.156017
H	4.286926	-0.666438	-0.492692
H	4.864347	-0.297621	1.132313
H	0.458466	-2.158673	1.402231
H	1.319238	-3.337093	2.383897
H	1.141174	-1.680955	2.953289
H	-0.183461	3.617964	-0.853852
H	0.660112	3.598713	-2.396648
H	-2.141218	0.908092	1.342849
H	-2.560536	-3.346567	-1.099385
H	-3.859863	-2.990932	0.936710
H	1.880758	4.456987	0.282308
H	1.378973	5.531412	-1.021849
H	2.741864	4.440888	-1.264368
H	-4.227560	-1.683305	2.991695
H	-4.844084	-0.224048	2.228894
H	-3.404029	-0.137399	3.230842

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	1.929486
P2	N7	1.632698
P2	O4	1.597244
P2	O3	1.650275
O3	C13	1.357128
O4	C14	1.442618
O5	N8	1.210068
O6	N8	1.209619
N7	C9	1.463197
N7	H25	1.013929
N8	C15	1.447061
C9	C10	1.525470
C9	C11	1.521227
C9	H22	1.092145
C10	H23	1.093214
C10	C12	1.520480
C10	H24	1.095387
C11	H26	1.091044
C11	H28	1.090891
C11	H27	1.092429
C12	H30	1.090784
C12	H31	1.091793
C12	H29	1.090928
C13	C16	1.385902
C13	C15	1.400745
C14	C20	1.508414
C14	H32	1.092248
C14	H33	1.089818
C15	C18	1.391102
C16	C17	1.389784
C16	H34	1.082087
C17	C21	1.495098
C17	C19	1.393639
C18	C19	1.378340
C18	H35	1.080716
C19	H36	1.082167
C20	H37	1.089044
C20	H38	1.090499
C20	H39	1.089797
C21	H42	1.089448
C21	H41	1.092373
C21	H40	1.089095

Solvation input


CPCM Dielectric	-0.02229959Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1658.12299424	Eh
Nuclear Repulsion	2206.14399658	Eh
Electronic Energy	-3864.26699082	Eh
One Electron Energy	-6662.59964786	Eh
Two Electron Energy	2798.33265704	Eh
Potential Energy	-3310.85227268	Eh
Kinetic Energy	1652.72927844	Eh
Virial Ratio	2.00326352
Dispersion correction	-0.022833557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.84923	-11.53437	-0.68514
y	0.02927	-0.37960	-0.35033
z	14.45066	-13.37580	1.07486
μ [Debye]			3.36006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12299424	Eh
Final Single Point Energy	-1658.1458278
CPCM Dielectric	-0.02229959	Eh
Nuclear Repulsion	2206.14399658	Eh
Dispersion correction	-0.022833557	Eh

Report data

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