butamifos_CONF206_gas

Title:	butamifos_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378662
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_CONF206_gas
S	0.143545	2.211014	1.768729
P	0.752068	0.700782	0.753071
O	-0.189826	-0.643868	0.840730
O	0.765400	0.843211	-0.844417
O	-0.828038	-1.182462	-3.004812
O	0.104588	-2.231448	-1.385664
N	2.223499	0.140753	1.189144
N	-0.740357	-1.504513	-1.843670
C	2.951316	-0.966707	0.570831
C	4.350167	-0.489957	0.181790
C	2.959741	-2.179043	1.490977
C	5.163114	-1.523187	-0.584184
C	-1.459263	-0.606259	0.359660
C	0.807211	2.108689	-1.516111
C	-1.762278	-1.000107	-0.942714
C	-2.475331	-0.132805	1.172198
C	-3.789818	-0.069032	0.724920
C	-3.062879	-0.919555	-1.411146
C	-4.069720	-0.468847	-0.577742
C	-0.576408	2.511656	-1.967208
C	-4.867061	0.424769	1.642477
H	2.417974	-1.234503	-0.343959
H	4.892955	-0.188518	1.084565
H	4.241540	0.411676	-0.425322
H	2.572681	0.484456	2.070528
H	3.444831	-3.032969	1.019734
H	1.942034	-2.473949	1.741149
H	3.493962	-1.964460	2.419811
H	5.404438	-2.394133	0.024722
H	4.625400	-1.874072	-1.466437
H	6.106438	-1.096672	-0.924188
H	1.476008	1.971722	-2.365726
H	1.238441	2.871998	-0.864629
H	-2.219073	0.198709	2.170200
H	-3.285648	-1.215064	-2.426632
H	-5.084947	-0.424268	-0.949592
H	-1.228998	2.682489	-1.111660
H	-1.020906	1.745818	-2.602184
H	-0.522180	3.437642	-2.540641
H	-5.058172	-0.294592	2.440286
H	-5.804460	0.587634	1.113444
H	-4.580891	1.364040	2.115608

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	1.919026
P2	N7	1.633677
P2	O4	1.603880
P2	O3	1.644060
O3	C13	1.358055
O4	C14	1.433302
O5	N8	1.208162
O6	N8	1.205046
N7	H25	1.008413
N7	C9	1.462360
N8	C15	1.452746
C9	C10	1.528211
C9	C11	1.522005
C9	H22	1.092250
C10	H24	1.092395
C10	H23	1.095667
C10	C12	1.521566
C11	H26	1.089299
C11	H27	1.088707
C11	H28	1.092781
C12	H31	1.089669
C12	H29	1.089748
C12	H30	1.091159
C13	C15	1.393956
C13	C16	1.384475
C14	H33	1.092259
C14	H32	1.089906
C14	C20	1.510057
C15	C18	1.384731
C16	H34	1.082394
C16	C17	1.389964
C17	C21	1.498734
C17	C19	1.391088
C18	H35	1.080816
C18	C19	1.382544
C19	H36	1.082102
C20	H38	1.089624
C20	H39	1.090512
C20	H37	1.089504
C21	H40	1.091102
C21	H41	1.088631
C21	H42	1.089943

Total SCF energy

	Value	Units
Total Energy	-1658.10503108	Eh
Nuclear Repulsion	2220.54343727	Eh
Electronic Energy	-3878.64846836	Eh
One Electron Energy	-6691.07687108	Eh
Two Electron Energy	2812.42840273	Eh
Potential Energy	-3310.89143479	Eh
Kinetic Energy	1652.78640371	Eh
Virial Ratio	2.00321798
Dispersion correction	-0.023693896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.17431	-12.56096	-0.38665
y	-0.12625	0.29790	0.17165
z	-0.08342	0.37850	0.29508
μ [Debye]			1.31102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10503108	Eh
Final Single Point Energy	-1658.12872498
Nuclear Repulsion	2220.54343727	Eh
Dispersion correction	-0.023693896	Eh

Report data

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