Quinalphos_CONF7_gas

Title:	Quinalphos_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393290
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_CONF7_gas
S	1.610299	2.179105	0.705132
P	1.917161	0.531433	-0.208668
O	0.729103	0.068265	-1.258919
O	3.125605	0.470364	-1.237767
O	2.201103	-0.780388	0.634707
N	-0.817708	-0.305741	0.383485
N	-2.739818	-0.573057	-1.625827
C	-2.110846	-0.565075	0.696945
C	-3.082533	-0.703464	-0.319499
C	-0.528620	-0.184392	-0.866760
C	3.658957	1.644104	-1.862397
C	1.898413	-0.910705	2.031746
C	-2.493651	-0.700636	2.043751
C	-4.418517	-0.979807	0.026331
C	-1.501955	-0.316479	-1.900376
C	-3.800160	-0.968451	2.355093
C	-4.768915	-1.110231	1.343086
C	2.748117	2.206200	-2.930474
C	1.363878	-2.298501	2.287552
H	3.869565	2.398378	-1.101010
H	4.606894	1.320654	-2.290221
H	2.821401	-0.735347	2.587415
H	1.175748	-0.152304	2.333634
H	-1.740588	-0.583114	2.811573
H	-5.144004	-1.082252	-0.769473
H	-1.211196	-0.206457	-2.939381
H	-4.095592	-1.070436	3.390843
H	2.491555	1.452326	-3.673821
H	1.828513	2.605216	-2.503130
H	3.255371	3.025120	-3.441275
H	0.426537	-2.461036	1.757683
H	2.073899	-3.066504	1.982488
H	1.175616	-2.423303	3.354418
H	-5.794879	-1.321354	1.612674

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	1.908931
P2	O5	1.585175
P2	O4	1.588430
P2	O3	1.651979
O3	C10	1.341451
O4	C11	1.432582
O5	C12	1.435382
N6	C10	1.288957
N6	C8	1.355624
N7	C15	1.293644
N7	C9	1.356817
C8	C13	1.406699
C8	C9	1.412970
C9	C14	1.407415
C10	C15	1.425900
C11	H21	1.089145
C11	H20	1.092243
C11	C18	1.512075
C12	C19	1.509020
C12	H22	1.091524
C12	H23	1.090208
C13	H24	1.081881
C13	C16	1.369534
C14	H25	1.081726
C14	C17	1.368807
C15	H26	1.084517
C16	H27	1.081878
C16	C17	1.408100
C17	H34	1.081597
C18	H29	1.089728
C18	H30	1.090346
C18	H28	1.089364
C19	H33	1.090514
C19	H32	1.089506
C19	H31	1.088938

Total SCF energy

	Value	Units
Total Energy	-1541.23111812	Eh
Nuclear Repulsion	1792.32913929	Eh
Electronic Energy	-3333.56025742	Eh
One Electron Energy	-5677.50130259	Eh
Two Electron Energy	2343.94104517	Eh
Potential Energy	-3077.64188992	Eh
Kinetic Energy	1536.41077179	Eh
Virial Ratio	2.00313741
Dispersion correction	-0.016075528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.37231	-3.41767	-0.04536
y	-3.10843	2.65250	-0.45593
z	2.74259	-2.56523	0.17736
μ [Debye]			1.24881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23111812	Eh
Final Single Point Energy	-1541.24719365
Nuclear Repulsion	1792.32913929	Eh
Dispersion correction	-0.016075528	Eh

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