butamifos_CONF146_gas

Title:	butamifos_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378668
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_CONF146_gas
S	0.589384	2.065461	1.706866
P	0.769895	1.169369	0.014119
O	-0.625017	0.783875	-0.767721
O	1.429733	2.042895	-1.152170
O	0.046371	-1.281317	-2.410645
O	-1.761954	-2.142877	-3.150497
N	1.547474	-0.273685	0.063321
N	-1.120400	-1.579628	-2.299745
C	2.676728	-0.549637	0.950401
C	2.758211	-2.060050	1.158942
C	3.971989	0.055443	0.422658
C	3.801650	-2.482520	2.182700
C	-1.509846	-0.131348	-0.305123
C	1.348053	3.471968	-1.188136
C	-1.804057	-1.271898	-1.053581
C	-2.222717	0.104924	0.861596
C	-3.193249	-0.780697	1.309408
C	-2.796828	-2.146126	-0.634039
C	-3.471417	-1.911904	0.545725
C	-0.032257	3.977179	-1.543024
C	-3.914744	-0.522487	2.596684
H	2.436812	-0.084316	1.910014
H	2.968315	-2.548053	0.200214
H	1.772631	-2.409681	1.474989
H	1.522663	-0.810675	-0.794940
H	4.237697	-0.370592	-0.546903
H	4.802987	-0.117870	1.105888
H	3.874010	1.133707	0.298482
H	4.816994	-2.262101	1.853332
H	3.646092	-1.977889	3.137897
H	3.748929	-3.555139	2.366858
H	2.076074	3.773183	-1.940675
H	1.667514	3.877365	-0.225039
H	-2.009202	1.007471	1.419158
H	-3.033583	-3.013723	-1.232853
H	-4.233286	-2.609150	0.868735
H	-0.000380	5.061139	-1.657139
H	-0.754314	3.751216	-0.758891
H	-0.387968	3.549012	-2.479088
H	-4.012073	0.543658	2.795262
H	-3.368537	-0.959110	3.434807
H	-4.912488	-0.958942	2.593306

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	1.923787
P2	N7	1.639956
P2	O4	1.599582
P2	O3	1.644889
O3	C13	1.354456
O4	C14	1.431857
O5	N8	1.209398
O6	N8	1.205247
N7	C9	1.462284
N7	H25	1.012712
N8	C15	1.454307
C9	C10	1.526917
C9	C11	1.523921
C9	H22	1.093133
C10	H24	1.092472
C10	H23	1.096107
C10	C12	1.521620
C11	H27	1.089678
C11	H28	1.089804
C11	H26	1.091859
C12	H29	1.089950
C12	H30	1.091445
C12	H31	1.089589
C13	C16	1.387531
C13	C15	1.395566
C14	H33	1.092684
C14	H32	1.089523
C14	C20	1.512098
C15	C18	1.387762
C16	C17	1.388090
C16	H34	1.082153
C17	C21	1.498101
C17	C19	1.392917
C18	C19	1.379048
C18	H35	1.080442
C19	H36	1.082096
C20	H39	1.089070
C20	H37	1.090416
C20	H38	1.089628
C21	H40	1.088839
C21	H42	1.089035
C21	H41	1.091527

Total SCF energy

	Value	Units
Total Energy	-1658.10523770	Eh
Nuclear Repulsion	2183.35132607	Eh
Electronic Energy	-3841.45656376	Eh
One Electron Energy	-6616.46240141	Eh
Two Electron Energy	2775.00583765	Eh
Potential Energy	-3310.88209455	Eh
Kinetic Energy	1652.77685685	Eh
Virial Ratio	2.00322390
Dispersion correction	-0.021408390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.42727	-13.77929	-0.35202
y	-1.12771	0.91572	-0.21199
z	13.81672	-12.93701	0.87972
μ [Debye]			2.46798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.1052377	Eh
Final Single Point Energy	-1658.12664609
Nuclear Repulsion	2183.35132607	Eh
Dispersion correction	-0.021408390	Eh

Report data

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