Quinalphos_CONF41_gas

Title:	Quinalphos_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393296
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_CONF41_gas
S	1.614510	0.474499	2.411269
P	1.908923	-0.069863	0.617655
O	0.835544	-1.177820	0.013363
O	1.966922	1.040405	-0.525049
O	3.239370	-0.901768	0.385373
N	-0.942532	0.258379	0.050487
N	-2.598947	-1.937361	-0.435085
C	-2.284739	0.417261	-0.048997
C	-3.122424	-0.693471	-0.296097
C	-0.480616	-0.938006	-0.078354
C	1.462147	2.374956	-0.371909
C	3.697123	-1.370558	-0.890022
C	-2.852872	1.696517	0.093034
C	-4.513668	-0.506922	-0.397830
C	-1.316348	-2.066052	-0.326046
C	-4.209552	1.852051	-0.007999
C	-5.045765	0.746183	-0.255256
C	0.756537	2.784223	-1.641673
C	5.048352	-2.013958	-0.691910
H	0.788868	2.424416	0.484093
H	2.313201	3.027059	-0.166545
H	2.983138	-2.091965	-1.294147
H	3.767945	-0.535785	-1.590437
H	-2.198611	2.535200	0.290540
H	-5.135460	-1.371747	-0.586071
H	-0.882057	-3.054604	-0.427822
H	-4.647701	2.834597	0.106052
H	-0.108590	2.150651	-1.829773
H	0.408991	3.813599	-1.547626
H	1.418964	2.735463	-2.505636
H	5.775742	-1.299507	-0.308679
H	4.991351	-2.852087	0.001318
H	5.415820	-2.389939	-1.646740
H	-6.114708	0.892796	-0.330153

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	1.897382
P2	O4	1.594312
P2	O5	1.586225
P2	O3	1.656768
O3	C10	1.340970
O4	C11	1.435018
O5	C12	1.433853
N6	C8	1.355234
N6	C10	1.288916
N7	C15	1.293643
N7	C9	1.356690
C8	C13	1.406927
C8	C9	1.412976
C9	C14	1.407377
C10	C15	1.425583
C11	C18	1.509200
C11	H21	1.091653
C11	H20	1.090179
C12	H23	1.091990
C12	C19	1.509646
C12	H22	1.092483
C13	C16	1.369299
C13	H24	1.081876
C14	H25	1.081657
C14	C17	1.368841
C15	H26	1.084529
C16	H27	1.081840
C16	C17	1.408308
C17	H34	1.081547
C18	H30	1.089779
C18	H28	1.088687
C18	H29	1.090526
C19	H31	1.089221
C19	H33	1.089998
C19	H32	1.089162

Total SCF energy

	Value	Units
Total Energy	-1541.23013234	Eh
Nuclear Repulsion	1780.27072257	Eh
Electronic Energy	-3321.50085491	Eh
One Electron Energy	-5653.32127113	Eh
Two Electron Energy	2331.82041622	Eh
Potential Energy	-3077.63049311	Eh
Kinetic Energy	1536.40036077	Eh
Virial Ratio	2.00314356
Dispersion correction	-0.015802263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.00683	-6.12349	-0.11666
y	6.10241	-5.69970	0.40272
z	-12.09782	10.64860	-1.44923
μ [Debye]			3.83470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23013234	Eh
Final Single Point Energy	-1541.24593461
Nuclear Repulsion	1780.27072257	Eh
Dispersion correction	-0.015802263	Eh

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