butamifos_CONF57_gas

Title:	butamifos_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378651
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_CONF57_gas
S	0.640135	2.182463	1.688051
P	0.775932	1.299487	-0.015853
O	-0.648224	0.930761	-0.754941
O	1.411964	2.177276	-1.190493
O	0.030628	-0.987434	-2.584939
O	-1.819408	-1.743951	-3.342847
N	1.540086	-0.149928	-0.007726
N	-1.133527	-1.291824	-2.461082
C	2.624304	-0.505892	0.901372
C	2.469489	-1.959553	1.339458
C	3.986288	-0.229038	0.277975
C	1.159735	-2.238006	2.061490
C	-1.458239	-0.063364	-0.318458
C	1.333658	3.607072	-1.218410
C	-1.753128	-1.140607	-1.154176
C	-2.080075	0.012967	0.918565
C	-2.963915	-0.970522	1.344394
C	-2.665094	-2.107161	-0.758194
C	-3.247825	-2.033416	0.490971
C	-0.052538	4.117023	-1.541907
C	-3.622101	-0.857368	2.685723
H	2.505449	0.127860	1.783618
H	3.311277	-2.205101	1.992520
H	2.568283	-2.615159	0.466979
H	1.498915	-0.675092	-0.873170
H	4.790163	-0.465254	0.976024
H	4.080581	0.820515	-0.000263
H	4.140046	-0.829160	-0.621162
H	1.117379	-3.269693	2.410581
H	1.045538	-1.587442	2.929796
H	0.299429	-2.069189	1.414292
H	2.046230	3.909269	-1.985260
H	1.675283	4.007319	-0.260843
H	-1.862313	0.862754	1.552787
H	-2.901709	-2.925371	-1.423398
H	-3.938454	-2.806484	0.801142
H	-0.428578	3.693313	-2.472134
H	-0.020300	5.201500	-1.652546
H	-0.758895	3.889461	-0.743966
H	-3.998778	-1.818705	3.031197
H	-4.468763	-0.169798	2.641662
H	-2.932335	-0.474403	3.436710

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	1.923896
P2	N7	1.638536
P2	O4	1.598383
P2	O3	1.646338
O3	C13	1.354594
O4	C14	1.432211
O5	N8	1.209649
O6	N8	1.205139
N7	C9	1.459006
N7	H25	1.013156
N8	C15	1.454227
C9	C11	1.523244
C9	C10	1.526112
C9	H22	1.092761
C10	C12	1.521290
C10	H23	1.093339
C10	H24	1.095810
C11	H27	1.089894
C11	H26	1.090544
C11	H28	1.091895
C12	H31	1.089721
C12	H30	1.090977
C12	H29	1.089971
C13	C16	1.386626
C13	C15	1.394932
C14	H33	1.092630
C14	H32	1.089560
C14	C20	1.512032
C15	C18	1.386618
C16	H34	1.082495
C16	C17	1.389156
C17	C21	1.498391
C17	C19	1.392365
C18	C19	1.380372
C18	H35	1.080718
C19	H36	1.082039
C20	H37	1.089155
C20	H38	1.090583
C20	H39	1.089695
C21	H41	1.091572
C21	H42	1.089229
C21	H40	1.088764

Total SCF energy

	Value	Units
Total Energy	-1658.10617473	Eh
Nuclear Repulsion	2218.23995861	Eh
Electronic Energy	-3876.34613334	Eh
One Electron Energy	-6686.19787254	Eh
Two Electron Energy	2809.85173920	Eh
Potential Energy	-3310.88550750	Eh
Kinetic Energy	1652.77933277	Eh
Virial Ratio	2.00322296
Dispersion correction	-0.023280925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.47019	-8.78430	-0.31411
y	-3.16917	2.78017	-0.38900
z	14.28290	-13.38006	0.90284
μ [Debye]			2.62323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10617473	Eh
Final Single Point Energy	-1658.12945566
Nuclear Repulsion	2218.23995861	Eh
Dispersion correction	-0.023280925	Eh

Report data

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