Quinalphos_CONF31_gas

Title:	Quinalphos_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393298
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_CONF31_gas
S	1.662001	0.795072	2.188156
P	1.852381	0.031658	0.460060
O	0.774390	-1.155233	0.060279
O	1.809866	0.990867	-0.813491
O	3.181060	-0.810071	0.252385
N	-1.051934	0.222347	0.009940
N	-2.637803	-2.066771	-0.232012
C	-2.401844	0.322770	-0.068407
C	-3.203455	-0.834449	-0.190873
C	-0.550982	-0.964094	-0.020930
C	1.355202	2.350658	-0.758473
C	3.590976	-1.374412	-1.000347
C	-3.015378	1.588001	-0.025711
C	-4.603154	-0.708608	-0.268398
C	-1.349251	-2.139107	-0.146076
C	-4.379364	1.684654	-0.101034
C	-5.179230	0.532089	-0.223262
C	2.515325	3.295941	-0.558824
C	4.691708	-2.369802	-0.724184
H	0.855798	2.527646	-1.710737
H	0.615294	2.463495	0.034267
H	2.749002	-1.865748	-1.493408
H	3.942472	-0.575316	-1.656106
H	-2.389210	2.464287	0.074504
H	-5.194852	-1.609577	-0.359450
H	-0.879814	-3.116497	-0.171853
H	-4.851819	2.657148	-0.063628
H	3.269268	3.175212	-1.336404
H	2.159606	4.326222	-0.594549
H	2.984098	3.137698	0.411808
H	5.545203	-1.894883	-0.242496
H	4.342177	-3.178375	-0.083924
H	5.034142	-2.805822	-1.662456
H	-6.254733	0.632736	-0.279053

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	1.898779
P2	O4	1.594936
P2	O5	1.586513
P2	O3	1.652453
O3	C10	1.341544
O4	C11	1.434844
O5	C12	1.433823
N6	C8	1.355906
N6	C10	1.288234
N7	C9	1.356566
N7	C15	1.293439
C8	C13	1.406789
C8	C9	1.413058
C9	C14	1.407481
C10	C15	1.426026
C11	H20	1.089741
C11	C18	1.509737
C11	H21	1.090244
C12	C19	1.509529
C12	H23	1.091844
C12	H22	1.092447
C13	H24	1.081668
C13	C16	1.369479
C14	H25	1.081731
C14	C17	1.368660
C15	H26	1.084586
C16	H27	1.081831
C16	C17	1.408237
C17	H34	1.081642
C18	H29	1.090546
C18	H30	1.089456
C18	H28	1.089787
C19	H32	1.088988
C19	H31	1.089048
C19	H33	1.089830

Total SCF energy

	Value	Units
Total Energy	-1541.23042311	Eh
Nuclear Repulsion	1770.44145323	Eh
Electronic Energy	-3311.67187634	Eh
One Electron Energy	-5633.71567879	Eh
Two Electron Energy	2322.04380244	Eh
Potential Energy	-3077.63462625	Eh
Kinetic Energy	1536.40420314	Eh
Virial Ratio	2.00314124
Dispersion correction	-0.015169977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.98670	-9.08719	-0.10049
y	5.51397	-5.24732	0.26665
z	-9.71542	8.30126	-1.41416
μ [Debye]			3.66677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23042311	Eh
Final Single Point Energy	-1541.24559309
Nuclear Repulsion	1770.44145323	Eh
Dispersion correction	-0.015169977	Eh

Report data

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