Quinalphos_CONF10_gas

Title:	Quinalphos_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393314
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_CONF10_gas
S	1.772202	0.236171	1.889990
P	1.757578	-0.210348	0.032087
O	0.602929	-1.283016	-0.442314
O	1.606441	0.956087	-1.034072
O	3.001162	-1.012021	-0.546435
N	-1.120629	0.166532	-0.035585
N	-2.880763	-1.941134	-0.546551
C	-2.460522	0.353788	0.042869
C	-3.350905	-0.711812	-0.217553
C	-0.709991	-1.014349	-0.346889
C	1.316445	2.313232	-0.676051
C	4.038971	-1.555494	0.277943
C	-2.974214	1.617841	0.385569
C	-4.739289	-0.496126	-0.133933
C	-1.597986	-2.098255	-0.608490
C	-4.328897	1.802553	0.461603
C	-5.217682	0.741967	0.200203
C	2.590588	3.106814	-0.504854
C	5.154743	-0.557594	0.482281
H	0.711983	2.703351	-1.494358
H	0.711320	2.340811	0.231051
H	3.631628	-1.879154	1.237943
H	4.392729	-2.438894	-0.253078
H	-2.279698	2.421724	0.589229
H	-5.401069	-1.327137	-0.337615
H	-1.204942	-3.075146	-0.867887
H	-4.724625	2.773620	0.727936
H	3.214593	3.056584	-1.396569
H	2.349700	4.154359	-0.321178
H	3.166321	2.744035	0.346565
H	4.809278	0.302550	1.054796
H	5.967917	-1.024486	1.038809
H	5.553842	-0.209299	-0.469842
H	-6.283885	0.911613	0.265688

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	1.910863
P2	O5	1.588669
P2	O4	1.587485
P2	O3	1.645870
O3	C10	1.343520
O4	C11	1.433220
O5	C12	1.432484
N6	C8	1.355187
N6	C10	1.288415
N7	C15	1.293847
N7	C9	1.356652
C8	C13	1.406824
C8	C9	1.412836
C9	C14	1.407524
C10	C15	1.425420
C11	H20	1.089584
C11	C18	1.510802
C11	H21	1.090766
C12	C19	1.510796
C12	H22	1.091918
C12	H23	1.089736
C13	C16	1.369330
C13	H24	1.081692
C14	H25	1.081674
C14	C17	1.368715
C15	H26	1.084475
C16	H27	1.081899
C16	C17	1.408230
C17	H34	1.081599
C18	H30	1.089950
C18	H29	1.090465
C18	H28	1.089523
C19	H32	1.090396
C19	H33	1.089554
C19	H31	1.089480

Total SCF energy

	Value	Units
Total Energy	-1541.23037040	Eh
Nuclear Repulsion	1778.13659249	Eh
Electronic Energy	-3319.36696288	Eh
One Electron Energy	-5649.21253403	Eh
Two Electron Energy	2329.84557115	Eh
Potential Energy	-3077.64607044	Eh
Kinetic Energy	1536.41570004	Eh
Virial Ratio	2.00313370
Dispersion correction	-0.015395043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.88705	-11.71634	0.17071
y	10.52634	-9.99285	0.53349
z	-0.39632	0.07565	-0.32067
μ [Debye]			1.64056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.2303704	Eh
Final Single Point Energy	-1541.24576544
Nuclear Repulsion	1778.13659249	Eh
Dispersion correction	-0.015395043	Eh

Report data

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