butamifos_CONF131_gas

Title:	butamifos_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378671
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_CONF131_gas
S	0.740609	2.110333	1.765271
P	0.876479	1.265142	0.044109
O	-0.572856	0.897383	-0.657599
O	1.484038	2.120739	-1.158970
O	0.158296	-0.910530	-2.533008
O	-1.597435	-1.901222	-3.240077
N	1.707135	-0.146095	0.034882
N	-0.959338	-1.346702	-2.380495
C	2.665887	-0.577522	1.046608
C	2.416163	-2.034702	1.426029
C	4.095268	-0.339648	0.578282
C	1.022725	-2.288817	1.981139
C	-1.346968	-0.128523	-0.238284
C	0.811762	3.174083	-1.857489
C	-1.582671	-1.223149	-1.072008
C	-1.983661	-0.073777	0.992606
C	-2.823713	-1.094714	1.417349
C	-2.446970	-2.232350	-0.672697
C	-3.043159	-2.178601	0.570663
C	0.411331	4.345209	-0.985944
C	-3.501711	-1.005150	2.750447
H	2.480763	0.039270	1.928594
H	3.167200	-2.318540	2.168238
H	2.598938	-2.676696	0.557066
H	1.769826	-0.616499	-0.859178
H	4.258604	0.713723	0.351535
H	4.320802	-0.916334	-0.321432
H	4.810977	-0.633841	1.346713
H	0.925806	-3.313541	2.339641
H	0.804142	-1.620884	2.815658
H	0.253176	-2.127916	1.227214
H	-0.055062	2.765411	-2.380922
H	1.526830	3.495713	-2.614056
H	-1.805214	0.787909	1.623075
H	-2.636857	-3.066922	-1.332273
H	-3.695495	-2.984056	0.881379
H	0.039131	5.146276	-1.625830
H	1.257606	4.729430	-0.418392
H	-0.375323	4.087856	-0.279380
H	-4.396363	-0.383153	2.685074
H	-2.849793	-0.558181	3.499807
H	-3.810500	-1.984931	3.111171

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	1.922292
P2	N7	1.637579
P2	O4	1.596425
P2	O3	1.651730
O3	C13	1.351872
O4	C14	1.431579
O5	N8	1.209385
O6	N8	1.205629
N7	C9	1.459083
N7	H25	1.012202
N8	C15	1.454630
C9	C11	1.522841
C9	C10	1.526334
C9	H22	1.092063
C10	C12	1.521312
C10	H23	1.093387
C10	H24	1.095746
C11	H26	1.089809
C11	H28	1.090539
C11	H27	1.092208
C12	H30	1.091025
C12	H29	1.089943
C12	H31	1.089265
C13	C16	1.386891
C13	C15	1.396015
C14	C20	1.513761
C14	H33	1.089570
C14	H32	1.091961
C15	C18	1.387425
C16	H34	1.082514
C16	C17	1.388671
C17	C21	1.498283
C17	C19	1.392783
C18	C19	1.379954
C18	H35	1.080559
C19	H36	1.082056
C20	H38	1.089001
C20	H37	1.090732
C20	H39	1.088250
C21	H40	1.091584
C21	H41	1.089183
C21	H42	1.088781

Total SCF energy

	Value	Units
Total Energy	-1658.10280941	Eh
Nuclear Repulsion	2226.96419788	Eh
Electronic Energy	-3885.06700729	Eh
One Electron Energy	-6703.70676256	Eh
Two Electron Energy	2818.63975527	Eh
Potential Energy	-3310.87932963	Eh
Kinetic Energy	1652.77652022	Eh
Virial Ratio	2.00322263
Dispersion correction	-0.024000901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.37183	-7.89807	-0.52624
y	-3.66869	3.15053	-0.51816
z	14.15714	-13.47637	0.68078
μ [Debye]			2.55305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10280941	Eh
Final Single Point Energy	-1658.12681031
Nuclear Repulsion	2226.96419788	Eh
Dispersion correction	-0.024000901	Eh

Report data

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