Quinalphos_CONF6_gas

Title:	Quinalphos_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393292
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_CONF6_gas
S	2.044053	0.677595	1.767314
P	2.005188	0.079896	-0.045883
O	0.882281	-1.053904	-0.428403
O	1.776297	1.131986	-1.210881
O	3.295176	-0.695508	-0.565819
N	-0.931982	0.277659	0.001844
N	-2.544033	-1.962753	-0.432982
C	-2.280047	0.368179	0.104088
C	-3.095757	-0.763874	-0.119348
C	-0.444816	-0.874637	-0.298563
C	1.991666	2.539725	-1.036890
C	4.125358	-1.485083	0.290905
C	-2.877558	1.598949	0.432320
C	-4.494471	-0.646593	-0.015619
C	-1.254540	-2.026110	-0.519451
C	-4.240624	1.687694	0.527192
C	-5.054923	0.561200	0.300996
C	0.709856	3.251772	-0.676257
C	3.488739	-2.803161	0.669773
H	2.754154	2.716493	-0.274896
H	2.385329	2.889704	-1.990900
H	5.038477	-1.646290	-0.280910
H	4.380911	-0.909102	1.183429
H	-2.239250	2.454467	0.606788
H	-5.098113	-1.526712	-0.191607
H	-0.795769	-2.976742	-0.768467
H	-4.701494	2.633069	0.780668
H	0.348079	2.926957	0.297566
H	0.893100	4.326099	-0.636199
H	-0.068584	3.065499	-1.414923
H	2.624993	-2.660447	1.318697
H	3.175256	-3.362479	-0.210796
H	4.212515	-3.409573	1.214704
H	-6.129403	0.655402	0.381264

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	1.909565
P2	O5	1.592374
P2	O4	1.586350
P2	O3	1.640958
O3	C10	1.345430
O4	C11	1.434708
O5	C12	1.430597
N6	C8	1.354964
N6	C10	1.286608
N7	C15	1.293941
N7	C9	1.356494
C8	C13	1.406965
C8	C9	1.413100
C9	C14	1.407450
C10	C15	1.424898
C11	C18	1.510001
C11	H21	1.089766
C11	H20	1.092369
C12	C19	1.512003
C12	H22	1.089379
C12	H23	1.092548
C13	C16	1.369243
C13	H24	1.081567
C14	H25	1.081649
C14	C17	1.368618
C15	H26	1.084519
C16	H27	1.081843
C16	C17	1.408274
C17	H34	1.081584
C18	H29	1.090579
C18	H30	1.089171
C18	H28	1.088448
C19	H33	1.090200
C19	H31	1.089737
C19	H32	1.089270

Total SCF energy

	Value	Units
Total Energy	-1541.23011343	Eh
Nuclear Repulsion	1790.31020441	Eh
Electronic Energy	-3331.54031784	Eh
One Electron Energy	-5673.58884267	Eh
Two Electron Energy	2342.04852484	Eh
Potential Energy	-3077.64904939	Eh
Kinetic Energy	1536.41893596	Eh
Virial Ratio	2.00313142
Dispersion correction	-0.015995292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70401	-3.61747	0.08655
y	4.17817	-3.92283	0.25534
z	-0.46729	0.10157	-0.36571
μ [Debye]			1.15487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23011343	Eh
Final Single Point Energy	-1541.24610872
Nuclear Repulsion	1790.31020441	Eh
Dispersion correction	-0.015995292	Eh

Report data

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