butamifos_CONF298_gas

Title:	butamifos_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378656
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_CONF298_gas
S	-0.092566	2.260216	1.861469
P	0.579494	0.797399	0.822654
O	-0.279000	-0.597188	0.893205
O	0.554194	0.953558	-0.774604
O	0.146422	-2.138531	-1.323346
O	-0.897148	-1.224421	-2.955310
N	2.096876	0.330521	1.217717
N	-0.768479	-1.505926	-1.787963
C	2.869664	-0.736137	0.581635
C	4.250475	-0.197623	0.207808
C	2.922205	-1.968888	1.472641
C	5.104094	-1.182795	-0.577288
C	-1.548998	-0.651256	0.413791
C	1.055531	2.139251	-1.399063
C	-1.823430	-1.075913	-0.885915
C	-2.595444	-0.253474	1.227510
C	-3.912620	-0.296397	0.784681
C	-3.128093	-1.102760	-1.348242
C	-4.164478	-0.727973	-0.513315
C	1.574963	1.768708	-2.767822
C	-5.022415	0.124081	1.699925
H	2.350811	-1.003554	-0.341321
H	4.780074	0.107148	1.117211
H	4.109917	0.711505	-0.382711
H	2.445464	0.687855	2.093821
H	3.443341	-1.756249	2.409196
H	3.441824	-2.791486	0.982784
H	1.915876	-2.309966	1.709343
H	6.031973	-0.714217	-0.904280
H	5.375542	-2.057323	0.013383
H	4.582571	-1.534855	-1.468985
H	1.849569	2.584861	-0.792519
H	0.244797	2.867603	-1.462374
H	-2.362210	0.104381	2.222209
H	-3.331096	-1.422008	-2.360610
H	-5.181439	-0.767601	-0.880972
H	2.423806	1.088144	-2.696400
H	1.904316	2.665251	-3.292922
H	0.802999	1.287616	-3.367453
H	-4.830052	1.110543	2.122299
H	-5.125042	-0.570631	2.534877
H	-5.979232	0.162606	1.182131

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	1.915890
P2	O4	1.605073
P2	O3	1.639165
P2	N7	1.636001
O3	C13	1.358549
O4	C14	1.430788
O5	N8	1.205447
O6	N8	1.207684
N7	H25	1.008345
N7	C9	1.462724
N8	C15	1.453108
C9	C10	1.528523
C9	C11	1.521949
C9	H22	1.092048
C10	H24	1.093153
C10	H23	1.095616
C10	C12	1.521711
C11	H27	1.089326
C11	H28	1.088605
C11	H26	1.092673
C12	H29	1.089701
C12	H30	1.089668
C12	H31	1.091355
C13	C15	1.394590
C13	C16	1.383986
C14	H32	1.094057
C14	C20	1.510170
C14	H33	1.091693
C15	C18	1.384418
C16	H34	1.082536
C16	C17	1.390285
C17	C21	1.498706
C17	C19	1.390857
C18	H35	1.080749
C18	C19	1.382629
C19	H36	1.082105
C20	H39	1.089466
C20	H38	1.089951
C20	H37	1.090322
C21	H41	1.091010
C21	H40	1.090188
C21	H42	1.088620

Total SCF energy

	Value	Units
Total Energy	-1658.10557386	Eh
Nuclear Repulsion	2210.11037796	Eh
Electronic Energy	-3868.21595182	Eh
One Electron Energy	-6670.19003301	Eh
Two Electron Energy	2801.97408119	Eh
Potential Energy	-3310.88862621	Eh
Kinetic Energy	1652.78305235	Eh
Virial Ratio	2.00322034
Dispersion correction	-0.023357889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.66723	-17.79317	-0.12595
y	-1.20875	1.24687	0.03812
z	-2.08110	2.31096	0.22985
μ [Debye]			0.67321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10557386	Eh
Final Single Point Energy	-1658.12893175
Nuclear Repulsion	2210.11037796	Eh
Dispersion correction	-0.023357889	Eh

Report data

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