Quinalphos_CONF20_gas

Title:	Quinalphos_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393303
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_CONF20_gas
S	1.975655	0.562701	1.761832
P	1.923727	0.007600	-0.065507
O	0.761358	-1.074950	-0.473713
O	1.746012	1.098227	-1.203084
O	3.176828	-0.813217	-0.601386
N	-1.012753	0.302936	-0.017687
N	-2.690141	-1.883252	-0.485503
C	-2.358094	0.430269	0.089057
C	-3.206507	-0.674127	-0.150899
C	-0.559778	-0.858197	-0.337169
C	2.007478	2.492851	-0.986582
C	3.960619	-1.670126	0.238760
C	-2.920167	1.672362	0.437219
C	-4.601238	-0.519239	-0.041456
C	-1.403241	-1.982326	-0.575332
C	-4.280248	1.798283	0.536042
C	-5.126743	0.698559	0.296405
C	0.754941	3.235865	-0.587231
C	5.269161	-1.003270	0.590463
H	2.785741	2.619911	-0.230563
H	2.400068	2.859389	-1.934828
H	3.411104	-1.933446	1.145556
H	4.122302	-2.584820	-0.332409
H	-2.257990	2.507015	0.624099
H	-5.229552	-1.379347	-0.230299
H	-0.972480	-2.941399	-0.841647
H	-4.713114	2.752096	0.807011
H	-0.039315	3.095862	-1.319398
H	0.395334	2.897420	0.382733
H	0.975115	4.302141	-0.521415
H	5.821160	-0.718720	-0.305051
H	5.099430	-0.113545	1.195703
H	5.891193	-1.689964	1.165631
H	-6.198076	0.822003	0.380384

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	1.910498
P2	O4	1.585917
P2	O5	1.590965
P2	O3	1.640015
O3	C10	1.345744
O4	C11	1.435344
O5	C12	1.433341
N6	C8	1.355563
N6	C10	1.286656
N7	C15	1.293830
N7	C9	1.356679
C8	C13	1.407103
C8	C9	1.413179
C9	C14	1.407566
C10	C15	1.425418
C11	C18	1.510099
C11	H21	1.089792
C11	H20	1.092430
C12	C19	1.510190
C12	H22	1.092512
C12	H23	1.090431
C13	C16	1.369468
C13	H24	1.081688
C14	H25	1.081770
C14	C17	1.368699
C15	H26	1.084574
C16	H27	1.081923
C16	C17	1.408323
C17	H34	1.081686
C18	H30	1.090758
C18	H28	1.089271
C18	H29	1.088436
C19	H32	1.089374
C19	H33	1.090546
C19	H31	1.089778

Total SCF energy

	Value	Units
Total Energy	-1541.22984858	Eh
Nuclear Repulsion	1779.27674172	Eh
Electronic Energy	-3320.50659029	Eh
One Electron Energy	-5651.54169074	Eh
Two Electron Energy	2331.03510045	Eh
Potential Energy	-3077.63783321	Eh
Kinetic Energy	1536.40798463	Eh
Virial Ratio	2.00313840
Dispersion correction	-0.015625009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.01099	-7.83866	0.17233
y	8.13905	-7.79572	0.34333
z	-0.26609	-0.08669	-0.35278
μ [Debye]			1.32571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.22984858	Eh
Final Single Point Energy	-1541.24547359
Nuclear Repulsion	1779.27674172	Eh
Dispersion correction	-0.015625009	Eh

Report data

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