Quinalphos_CONF42_gas

Title:	Quinalphos_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393295
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_CONF42_gas
S	1.598489	0.487888	2.395459
P	1.903749	-0.066580	0.606227
O	0.830611	-1.176166	0.004360
O	1.974026	1.035395	-0.543933
O	3.231596	-0.905252	0.384035
N	-0.949645	0.257350	0.035141
N	-2.606124	-1.949114	-0.400778
C	-2.293221	0.411719	-0.052567
C	-3.130862	-0.704497	-0.273947
C	-0.486678	-0.940067	-0.079771
C	1.466759	2.370750	-0.407359
C	3.721997	-1.323478	-0.896820
C	-2.862998	1.691455	0.077797
C	-4.523675	-0.522865	-0.361700
C	-1.322184	-2.073370	-0.303140
C	-4.221187	1.842179	-0.009440
C	-5.057301	0.730859	-0.231161
C	0.762461	2.764830	-1.682567
C	4.894927	-2.245474	-0.666411
H	0.792280	2.429195	0.447180
H	2.316852	3.026053	-0.208296
H	2.934974	-1.837514	-1.453787
H	4.025560	-0.447786	-1.474112
H	-2.208614	2.534561	0.254995
H	-5.145282	-1.391908	-0.530035
H	-0.886504	-3.062310	-0.394873
H	-4.660563	2.825169	0.095523
H	-0.102820	2.129418	-1.863551
H	0.415588	3.795539	-1.601564
H	1.425766	2.705062	-2.545168
H	5.693348	-1.742963	-0.121938
H	4.599722	-3.130420	-0.104227
H	5.295503	-2.572841	-1.625902
H	-6.127490	0.873610	-0.294696

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	1.897886
P2	O4	1.594414
P2	O5	1.586164
P2	O3	1.656819
O3	C10	1.340922
O4	C11	1.434972
O5	C12	1.433874
N6	C8	1.355256
N6	C10	1.288934
N7	C15	1.293628
N7	C9	1.356653
C8	C13	1.406899
C8	C9	1.413007
C9	C14	1.407345
C10	C15	1.425602
C11	C18	1.509136
C11	H21	1.091653
C11	H20	1.090218
C12	H23	1.091903
C12	C19	1.509612
C12	H22	1.092635
C13	C16	1.369308
C13	H24	1.081871
C14	H25	1.081650
C14	C17	1.368803
C15	H26	1.084543
C16	H27	1.081822
C16	C17	1.408289
C17	H34	1.081536
C18	H30	1.089783
C18	H28	1.088676
C18	H29	1.090524
C19	H31	1.089240
C19	H33	1.090070
C19	H32	1.089186

Total SCF energy

	Value	Units
Total Energy	-1541.23003444	Eh
Nuclear Repulsion	1780.36775236	Eh
Electronic Energy	-3321.59778679	Eh
One Electron Energy	-5653.51815051	Eh
Two Electron Energy	2331.92036371	Eh
Potential Energy	-3077.63033128	Eh
Kinetic Energy	1536.40029684	Eh
Virial Ratio	2.00314354
Dispersion correction	-0.015800209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79043	-5.89606	-0.10563
y	5.62483	-5.21996	0.40486
z	-12.11574	10.66473	-1.45100
μ [Debye]			3.83844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23003444	Eh
Final Single Point Energy	-1541.24583465
Nuclear Repulsion	1780.36775236	Eh
Dispersion correction	-0.015800209	Eh

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