Quinalphos_CONF17_gas

Title:	Quinalphos_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393307
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_CONF17_gas
S	1.321739	2.323494	0.394303
P	1.775979	0.613720	-0.319622
O	0.613329	-0.055001	-1.287454
O	2.979806	0.520734	-1.350102
O	2.195563	-0.554608	0.661445
N	-0.902587	-0.330972	0.399436
N	-2.830952	-0.857661	-1.551721
C	-2.183178	-0.601227	0.751663
C	-3.158443	-0.868227	-0.235278
C	-0.630032	-0.316708	-0.860310
C	3.197621	1.540968	-2.335689
C	1.872232	-0.588879	2.059235
C	-2.549714	-0.616642	2.109470
C	-4.482901	-1.146146	0.151183
C	-1.605593	-0.585369	-1.864509
C	-3.845858	-0.885121	2.460294
C	-4.819000	-1.151369	1.477978
C	4.370018	2.407147	-1.943017
C	1.422865	-1.982920	2.421842
H	3.384704	1.017487	-3.273321
H	2.301605	2.152190	-2.468451
H	2.773034	-0.309358	2.608156
H	1.098229	0.144372	2.287189
H	-1.793473	-0.404168	2.853331
H	-5.211754	-1.346942	-0.622481
H	-1.327409	-0.568251	-2.912616
H	-4.129612	-0.891265	3.504279
H	4.566957	3.138281	-2.727434
H	4.159855	2.947967	-1.021093
H	5.272111	1.812624	-1.802034
H	1.227494	-2.034505	3.493435
H	0.505571	-2.246950	1.897837
H	2.184869	-2.725071	2.185744
H	-5.836551	-1.361141	1.778594

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	1.907708
P2	O5	1.582256
P2	O4	1.587367
P2	O3	1.653978
O3	C10	1.340481
O4	C11	1.435166
O5	C12	1.435108
N6	C8	1.355365
N6	C10	1.288972
N7	C15	1.293632
N7	C9	1.356608
C8	C13	1.406494
C8	C9	1.412970
C9	C14	1.407402
C10	C15	1.425592
C11	H20	1.090040
C11	C18	1.509626
C11	H21	1.092732
C12	H23	1.090276
C12	C19	1.508895
C12	H22	1.091279
C13	H24	1.081839
C13	C16	1.369360
C14	C17	1.368713
C14	H25	1.081712
C15	H26	1.084531
C16	H27	1.081877
C16	C17	1.408133
C17	H34	1.081566
C18	H29	1.089311
C18	H30	1.089544
C18	H28	1.090253
C19	H33	1.089578
C19	H31	1.090478
C19	H32	1.088908

Total SCF energy

	Value	Units
Total Energy	-1541.23112832	Eh
Nuclear Repulsion	1782.97868313	Eh
Electronic Energy	-3324.20981145	Eh
One Electron Energy	-5658.80054068	Eh
Two Electron Energy	2334.59072924	Eh
Potential Energy	-3077.64996619	Eh
Kinetic Energy	1536.41883787	Eh
Virial Ratio	2.00313215
Dispersion correction	-0.015807406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14259	-7.16322	-0.02063
y	-2.01629	1.54717	-0.46912
z	5.16768	-4.95636	0.21131
μ [Debye]			1.30885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23112832	Eh
Final Single Point Energy	-1541.24693573
Nuclear Repulsion	1782.97868313	Eh
Dispersion correction	-0.015807406	Eh

Report data

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