butamifos_CONF116_gas

Title:	butamifos_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/279866
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
butamifos_CONF116_gas
S	0.090386	2.109505	1.816257
P	0.688942	0.620695	0.763086
O	-0.248472	-0.728322	0.847900
O	0.673545	0.801885	-0.830289
O	-0.839581	-1.319164	-3.004346
O	0.114968	-2.307591	-1.360158
N	2.171711	0.056791	1.168132
N	-0.749264	-1.615953	-1.837088
C	2.866803	-1.090072	0.581916
C	4.356897	-0.776220	0.462119
C	2.629827	-2.361600	1.385370
C	4.674420	0.424757	-0.412761
C	-1.511239	-0.712337	0.350957
C	0.554731	2.075561	-1.474756
C	-1.791504	-1.123631	-0.951364
C	-2.544418	-0.249602	1.147777
C	-3.854838	-0.214850	0.685718
C	-3.088641	-1.073780	-1.433615
C	-4.112910	-0.634611	-0.615164
C	1.854818	2.844359	-1.476458
C	-4.951190	0.269403	1.585356
H	2.463678	-1.231030	-0.423509
H	4.855035	-1.663991	0.064398
H	4.772264	-0.629049	1.465737
H	2.489993	0.351657	2.079664
H	3.011028	-2.258751	2.403942
H	3.142693	-3.206434	0.924906
H	1.570712	-2.603328	1.438002
H	5.750392	0.582201	-0.483419
H	4.295281	0.283408	-1.426081
H	4.229784	1.337650	-0.018933
H	-0.233713	2.655534	-0.991132
H	0.233024	1.843613	-2.489308
H	-2.304185	0.096125	2.145006
H	-3.295383	-1.383383	-2.448313
H	-5.124763	-0.613866	-0.998270
H	2.657594	2.271116	-1.938278
H	2.154752	3.116320	-0.464658
H	1.729950	3.767080	-2.044119
H	-4.682683	1.213019	2.060028
H	-5.146929	-0.449763	2.382179
H	-5.881944	0.420671	1.041400

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	1.919373
P2	O3	1.644927
P2	N7	1.637270
P2	O4	1.603718
O3	C13	1.357125
O4	C14	1.432377
O5	N8	1.207780
O6	N8	1.205289
N7	C9	1.463590
N7	H25	1.009525
N8	C15	1.453669
C9	C10	1.527493
C9	C11	1.522655
C9	H22	1.092364
C10	C12	1.519402
C10	H24	1.096101
C10	H23	1.092914
C11	H26	1.092420
C11	H27	1.090322
C11	H28	1.087625
C12	H30	1.091120
C12	H29	1.089723
C12	H31	1.089117
C13	C15	1.394185
C13	C16	1.384379
C14	C20	1.510391
C14	H32	1.091744
C14	H33	1.089317
C15	C18	1.384780
C16	C17	1.389931
C16	H34	1.082453
C17	C21	1.498612
C17	C19	1.391077
C18	C19	1.382700
C18	H35	1.080837
C19	H36	1.082149
C20	H39	1.090525
C20	H38	1.089799
C20	H37	1.089190
C21	H41	1.091073
C21	H40	1.089872
C21	H42	1.088611

Total SCF energy

	Value	Units
Total Energy	-1658.10516304	Eh
Nuclear Repulsion	2225.75727967	Eh
Electronic Energy	-3883.86244271	Eh
One Electron Energy	-6701.48081520	Eh
Two Electron Energy	2817.61837249	Eh
Potential Energy	-3310.89186428	Eh
Kinetic Energy	1652.78670124	Eh
Virial Ratio	2.00321788
Dispersion correction	-0.023952696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.20306	-15.63820	-0.43514
y	4.08129	-3.90264	0.17865
z	1.15075	-0.85364	0.29711
μ [Debye]			1.41415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10516304	Eh
Nuclear Repulsion	2225.75727967	Eh
Dispersion correction	-0.023952696	Eh

Report data

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