Quinalphos_CONF13_gas

Title:	Quinalphos_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393311
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_CONF13_gas
S	1.551946	1.991881	0.454562
P	1.776334	0.282931	-0.373376
O	0.579064	-0.213434	-1.379407
O	2.923304	0.126567	-1.461913
O	2.024200	-0.964676	0.582828
N	-0.965440	-0.425426	0.297134
N	-2.920462	-0.712614	-1.676632
C	-2.266197	-0.601842	0.636445
C	-3.254778	-0.747738	-0.362263
C	-0.685644	-0.391147	-0.960003
C	4.122250	0.910164	-1.402980
C	1.747764	-0.940357	1.991149
C	-2.641485	-0.639344	1.991637
C	-4.600420	-0.928842	0.009350
C	-1.674161	-0.536678	-1.976517
C	-3.957203	-0.815989	2.328190
C	-4.943436	-0.961996	1.333935
C	4.047922	2.069215	-2.368327
C	2.997093	-0.615089	2.775463
H	4.301016	1.271650	-0.387456
H	4.932598	0.229171	-1.661412
H	0.954939	-0.224084	2.207326
H	1.374318	-1.935531	2.231017
H	-1.876017	-0.520076	2.746556
H	-5.338599	-1.037033	-0.773902
H	-1.389504	-0.502168	-3.022288
H	-4.246166	-0.841517	3.370511
H	4.995284	2.608754	-2.369704
H	3.853352	1.725401	-3.383372
H	3.262777	2.765983	-2.078483
H	3.805345	-1.309884	2.549559
H	3.335110	0.399539	2.566101
H	2.786634	-0.681007	3.843470
H	-5.976442	-1.099413	1.623647

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	1.912156
P2	O4	1.588994
P2	O5	1.591316
P2	O3	1.640711
O3	C10	1.344235
O4	C11	1.433516
O5	C12	1.435401
N6	C8	1.355811
N6	C10	1.288353
N7	C9	1.356675
N7	C15	1.293890
C8	C13	1.406696
C8	C9	1.412797
C9	C14	1.407710
C10	C15	1.425358
C11	H20	1.092666
C11	C18	1.510238
C11	H21	1.089588
C12	H23	1.089665
C12	C19	1.510553
C12	H22	1.090115
C13	H24	1.081697
C13	C16	1.369520
C14	C17	1.368680
C14	H25	1.081710
C15	H26	1.084370
C16	C17	1.408019
C16	H27	1.081935
C17	H34	1.081627
C18	H30	1.089012
C18	H28	1.090229
C18	H29	1.089212
C19	H32	1.089751
C19	H31	1.089515
C19	H33	1.090540

Total SCF energy

	Value	Units
Total Energy	-1541.23068869	Eh
Nuclear Repulsion	1777.39256989	Eh
Electronic Energy	-3318.62325859	Eh
One Electron Energy	-5647.67163565	Eh
Two Electron Energy	2329.04837707	Eh
Potential Energy	-3077.64177710	Eh
Kinetic Energy	1536.41108841	Eh
Virial Ratio	2.00313692
Dispersion correction	-0.015341400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.39363	-11.09927	0.29435
y	0.89555	-1.37646	-0.48091
z	7.14380	-6.57637	0.56743
μ [Debye]			2.03327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23068869	Eh
Final Single Point Energy	-1541.24603009
Nuclear Repulsion	1777.39256989	Eh
Dispersion correction	-0.015341400	Eh

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