Quinalphos_CONF11_gas

Title:	Quinalphos_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393313
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_CONF11_gas
S	1.484186	2.096821	0.289058
P	1.707489	0.365165	-0.488585
O	0.469440	-0.152856	-1.443766
O	2.874467	0.180005	-1.550037
O	1.957311	-0.884415	0.456956
N	-1.001046	-0.296896	0.303622
N	-3.011533	-0.834802	-1.558871
C	-2.278719	-0.498490	0.708092
C	-3.295346	-0.773628	-0.233585
C	-0.769612	-0.352406	-0.962794
C	3.526847	1.283349	-2.192214
C	1.865175	-0.805627	1.886535
C	-2.601676	-0.430349	2.075608
C	-4.615798	-0.982694	0.207421
C	-1.787259	-0.626515	-1.922657
C	-3.894420	-0.632280	2.479546
C	-4.907706	-0.912659	1.542854
C	4.763282	1.701894	-1.431865
C	3.198239	-0.440987	2.496388
H	3.779846	0.927441	-3.190433
H	2.839587	2.125049	-2.298674
H	1.093817	-0.088934	2.171385
H	1.538046	-1.794562	2.205532
H	-1.814673	-0.208684	2.783713
H	-5.376616	-1.194194	-0.531792
H	-1.544261	-0.667792	-2.978723
H	-4.144131	-0.574321	3.530645
H	5.444460	0.863152	-1.293864
H	5.291421	2.477895	-1.986426
H	4.501574	2.106482	-0.455213
H	3.497679	0.566037	2.207030
H	3.124225	-0.466136	3.584008
H	3.978715	-1.138927	2.195541
H	-5.921461	-1.070368	1.885445

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	1.911341
P2	O5	1.586792
P2	O4	1.588333
P2	O3	1.647265
O3	C10	1.344025
O4	C11	1.433652
O5	C12	1.434710
N6	C10	1.288585
N6	C8	1.355243
N7	C15	1.294052
N7	C9	1.356715
C8	C13	1.406785
C8	C9	1.412794
C9	C14	1.407760
C10	C15	1.425510
C11	H20	1.089550
C11	H21	1.091842
C11	C18	1.510656
C12	H23	1.089387
C12	C19	1.510610
C12	H22	1.090771
C13	H24	1.081629
C13	C16	1.369354
C14	C17	1.368757
C14	H25	1.081671
C15	H26	1.084448
C16	C17	1.408103
C16	H27	1.081908
C17	H34	1.081638
C18	H29	1.090251
C18	H28	1.089282
C18	H30	1.089051
C19	H31	1.089720
C19	H33	1.089391
C19	H32	1.090426

Total SCF energy

	Value	Units
Total Energy	-1541.23032737	Eh
Nuclear Repulsion	1778.79554864	Eh
Electronic Energy	-3320.02587601	Eh
One Electron Energy	-5650.53974058	Eh
Two Electron Energy	2330.51386457	Eh
Potential Energy	-3077.64531494	Eh
Kinetic Energy	1536.41498756	Eh
Virial Ratio	2.00313414
Dispersion correction	-0.015336841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.06874	-12.80551	0.26323
y	0.93554	-1.26653	-0.33099
z	7.73918	-7.35196	0.38722
μ [Debye]			1.45746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23032737	Eh
Final Single Point Energy	-1541.24566421
Nuclear Repulsion	1778.79554864	Eh
Dispersion correction	-0.015336841	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License