Quinalphos_CONF1_gas

Title:	Quinalphos_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393315
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
Quinalphos_CONF1_gas
S	1.967488	0.622944	1.815767
P	1.943563	0.074273	-0.013343
O	0.845597	-1.098987	-0.381282
O	1.708806	1.156630	-1.147325
O	3.236129	-0.650058	-0.585867
N	-0.979743	0.240631	-0.047416
N	-2.570586	-2.040480	-0.327722
C	-2.329394	0.324643	0.048687
C	-3.133661	-0.828157	-0.095818
C	-0.480562	-0.926758	-0.266076
C	1.283513	2.498539	-0.870914
C	4.116356	-1.426127	0.233785
C	-2.940816	1.567863	0.291339
C	-4.533259	-0.719071	0.000934
C	-1.280931	-2.097666	-0.408862
C	-4.304866	1.648485	0.382230
C	-5.107384	0.501023	0.235014
C	2.470359	3.420099	-0.721446
C	3.550009	-2.786248	0.574371
H	0.663383	2.781969	-1.720705
H	0.657046	2.516311	0.021567
H	5.028301	-1.521940	-0.354135
H	4.356171	-0.868856	1.142480
H	-2.312836	2.440934	0.406755
H	-5.126528	-1.616280	-0.113216
H	-0.812527	-3.058331	-0.593264
H	-4.775214	2.604348	0.570721
H	3.115270	3.387178	-1.598926
H	2.123659	4.446458	-0.597159
H	3.060122	3.158353	0.156667
H	4.308928	-3.371387	1.094516
H	2.685672	-2.709333	1.233310
H	3.258335	-3.332942	-0.321476
H	-6.182734	0.588797	0.310225

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	1.909779
P2	O3	1.648468
P2	O4	1.585094
P2	O5	1.588448
O3	C10	1.342249
O4	C11	1.434572
O5	C12	1.431402
N6	C8	1.355674
N6	C10	1.288329
N7	C15	1.293470
N7	C9	1.356672
C8	C13	1.406525
C8	C9	1.413037
C9	C14	1.407173
C10	C15	1.425484
C11	C18	1.510039
C11	H21	1.090550
C11	H20	1.089513
C12	C19	1.512176
C12	H22	1.089254
C12	H23	1.092606
C13	C16	1.369450
C13	H24	1.081634
C14	H25	1.081657
C14	C17	1.368591
C15	H26	1.084566
C16	H27	1.081864
C16	C17	1.407969
C17	H34	1.081545
C18	H29	1.090441
C18	H30	1.089685
C18	H28	1.089479
C19	H31	1.090365
C19	H32	1.089585
C19	H33	1.089261

Total SCF energy

	Value	Units
Total Energy	-1541.23145347	Eh
Nuclear Repulsion	1783.28628219	Eh
Electronic Energy	-3324.51773566	Eh
One Electron Energy	-5659.46583931	Eh
Two Electron Energy	2334.94810365	Eh
Potential Energy	-3077.65022934	Eh
Kinetic Energy	1536.41877587	Eh
Virial Ratio	2.00313240
Dispersion correction	-0.015481101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.64082	-6.70320	-0.06239
y	4.68660	-4.43937	0.24723
z	-0.90927	0.54473	-0.36454
μ [Debye]			1.13077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23145347	Eh
Final Single Point Energy	-1541.24693457
Nuclear Repulsion	1783.28628219	Eh
Dispersion correction	-0.015481101	Eh

Report data

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