Phoxim_CONF83_gas

Title:	Phoxim_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395826
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Phoxim_CONF83_gas
S	-2.198659	0.017148	2.027180
P	-2.096703	0.126332	0.125583
O	-3.166661	-0.662408	-0.736956
O	-2.127634	1.560440	-0.551500
O	-0.747193	-0.549049	-0.558426
N	0.393618	0.069141	-0.165952
N	1.321421	-2.783440	-1.839163
C	-3.780408	-1.877331	-0.277834
C	-2.175875	2.787521	0.190083
C	2.771772	-0.006450	-0.212032
C	-2.835582	-3.056977	-0.300689
C	-0.800601	3.240428	0.620022
C	3.924409	-0.646319	-0.659083
C	2.887413	1.160280	0.546080
C	1.444599	-0.549900	-0.534856
C	5.174010	-0.128480	-0.354032
C	4.135195	1.670816	0.846723
C	5.283335	1.029259	0.397619
C	1.358098	-1.787829	-1.264995
H	-4.182624	-1.720846	0.725701
H	-4.616440	-2.033151	-0.957812
H	-2.631784	3.505875	-0.490286
H	-2.832830	2.673966	1.054823
H	-2.370936	-3.182427	-1.277702
H	-2.048467	-2.959686	0.446609
H	-3.393291	-3.965538	-0.072010
H	-0.121202	3.307921	-0.229069
H	-0.871659	4.227350	1.078299
H	-0.375936	2.557361	1.354566
H	3.856330	-1.552081	-1.248064
H	1.997600	1.661231	0.901055
H	6.062317	-0.634698	-0.706574
H	4.214431	2.573957	1.436793
H	6.258641	1.432242	0.635875

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	1.907456
P2	O5	1.656860
P2	O4	1.586211
P2	O3	1.584580
O3	C8	1.436494
O4	C9	1.434573
O5	N6	1.355597
N6	C15	1.274309
N7	C19	1.149894
C8	H20	1.092405
C8	C11	1.511550
C8	H21	1.088852
C9	C12	1.510414
C9	H22	1.089398
C9	H23	1.091907
C10	C13	1.392070
C10	C15	1.470014
C10	C14	1.396197
C11	H24	1.089123
C11	H26	1.090329
C11	H25	1.089711
C12	H29	1.089255
C12	H28	1.090450
C12	H27	1.089538
C13	C16	1.386620
C13	H30	1.082561
C14	C17	1.381301
C14	H31	1.081076
C15	C19	1.439810
C16	H32	1.081495
C16	C18	1.384663
C17	H33	1.081723
C17	C18	1.389790
C18	H34	1.081842

Total SCF energy

	Value	Units
Total Energy	-1541.14410190	Eh
Nuclear Repulsion	1739.38946392	Eh
Electronic Energy	-3280.53356582	Eh
One Electron Energy	-5571.13110103	Eh
Two Electron Energy	2290.59753521	Eh
Potential Energy	-3077.47281662	Eh
Kinetic Energy	1536.32871472	Eh
Virial Ratio	2.00313435
Dispersion correction	-0.015727593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88002	-0.44765	0.43238
y	5.40382	-4.32654	1.07728
z	2.19603	-1.99832	0.19772
μ [Debye]			2.99304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.1441019	Eh
Final Single Point Energy	-1541.15982949
Nuclear Repulsion	1739.38946392	Eh
Dispersion correction	-0.015727593	Eh

Report data

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