butamifos_CONF281_gas

Title:	butamifos_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378659
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_CONF281_gas
S	0.325063	1.733755	2.183034
P	0.839569	0.488720	0.817674
O	-0.117422	-0.843368	0.671262
O	0.754573	0.986404	-0.704180
O	0.093716	-1.972883	-1.837078
O	-0.835119	-0.591192	-3.186278
N	2.326166	-0.159985	1.015966
N	-0.738373	-1.147584	-2.118699
C	2.952314	-1.158321	0.148685
C	4.276536	-0.635820	-0.409804
C	3.081314	-2.488665	0.878424
C	5.335113	-0.311653	0.633804
C	-1.396572	-0.699345	0.236605
C	0.638380	2.362771	-1.085798
C	-1.731956	-0.818730	-1.111855
C	-2.389939	-0.384073	1.148311
C	-3.710982	-0.210262	0.749633
C	-3.037504	-0.623066	-1.527952
C	-4.020603	-0.332847	-0.600777
C	-0.804584	2.724532	-1.346259
C	-4.765460	0.109439	1.765232
H	2.287008	-1.309927	-0.701816
H	4.065429	0.256055	-1.004325
H	4.666386	-1.383154	-1.106329
H	2.731361	-0.021520	1.928649
H	2.098716	-2.861520	1.163879
H	3.684579	-2.400906	1.784141
H	3.552869	-3.235550	0.239065
H	5.608634	-1.183147	1.229642
H	6.246525	0.047656	0.156624
H	5.006184	0.474050	1.315951
H	1.240420	2.470135	-1.987982
H	1.064844	3.006158	-0.313255
H	-2.110072	-0.264821	2.187231
H	-3.283752	-0.703087	-2.577366
H	-5.040615	-0.196217	-0.935349
H	-1.238339	2.087368	-2.116259
H	-0.867213	3.758105	-1.688843
H	-1.399517	2.634784	-0.437486
H	-5.719177	0.342714	1.295059
H	-4.475952	0.963269	2.378076
H	-4.926237	-0.732861	2.439692

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	1.918081
P2	N7	1.634047
P2	O4	1.603419
P2	O3	1.646732
O3	C13	1.358637
O4	C14	1.433011
O5	N8	1.205322
O6	N8	1.207749
N7	H25	1.008140
N7	C9	1.463186
N8	C15	1.452270
C9	H22	1.090398
C9	C10	1.529209
C9	C11	1.522818
C10	C12	1.521442
C10	H24	1.093452
C10	H23	1.092457
C11	H27	1.091766
C11	H26	1.089038
C11	H28	1.090404
C12	H29	1.090568
C12	H31	1.091260
C12	H30	1.089714
C13	C15	1.394661
C13	C16	1.384696
C14	H33	1.092081
C14	H32	1.089915
C14	C20	1.510250
C15	C18	1.384152
C16	C17	1.390794
C16	H34	1.082544
C17	C19	1.390863
C17	C21	1.498524
C18	C19	1.382159
C18	H35	1.080884
C19	H36	1.082142
C20	H37	1.089505
C20	H38	1.090669
C20	H39	1.089894
C21	H41	1.090146
C21	H40	1.088603
C21	H42	1.090970

Total SCF energy

	Value	Units
Total Energy	-1658.10412494	Eh
Nuclear Repulsion	2229.55977405	Eh
Electronic Energy	-3887.66389899	Eh
One Electron Energy	-6709.04257968	Eh
Two Electron Energy	2821.37868070	Eh
Potential Energy	-3310.89017501	Eh
Kinetic Energy	1652.78605008	Eh
Virial Ratio	2.00321764
Dispersion correction	-0.024366253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.43428	-11.94669	-0.51241
y	1.91421	-1.78546	0.12875
z	2.40140	-2.12926	0.27214
μ [Debye]			1.51062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10412494	Eh
Final Single Point Energy	-1658.12849119
Nuclear Repulsion	2229.55977405	Eh
Dispersion correction	-0.024366253	Eh

Report data

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