Quinalphos_CONF5_water

Title:	Quinalphos_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393249
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_CONF5_water
S	1.287561	2.351463	0.021036
P	1.587866	0.556713	-0.573690
O	0.382936	-0.143536	-1.438092
O	2.674058	0.331049	-1.711100
O	1.964583	-0.535917	0.515104
N	-1.102991	-0.208592	0.303931
N	-3.015457	-1.148775	-1.501997
C	-2.366619	-0.482074	0.719291
C	-3.333053	-0.957217	-0.194017
C	-0.845102	-0.396548	-0.942513
C	3.877466	1.124083	-1.794181
C	1.744334	-0.407580	1.936242
C	-2.717669	-0.289196	2.067415
C	-4.637792	-1.232005	0.255922
C	-1.805804	-0.875046	-1.875527
C	-3.995617	-0.560952	2.481333
C	-4.961217	-1.034680	1.572564
C	4.841025	0.850903	-0.666135
C	3.065228	-0.328098	2.656137
H	4.314610	0.852082	-2.752725
H	3.607368	2.180719	-1.834973
H	1.132200	0.469749	2.144679
H	1.182423	-1.290364	2.237801
H	-1.969476	0.076233	2.758668
H	-5.369765	-1.596157	-0.452985
H	-1.533630	-1.019038	-2.914508
H	-4.268848	-0.409511	3.517017
H	4.466835	1.209582	0.292921
H	5.069855	-0.211046	-0.579554
H	5.773507	1.378126	-0.869665
H	3.605399	0.585188	2.406381
H	2.881697	-0.324405	3.731055
H	3.700194	-1.184568	2.429480
H	-5.963653	-1.243593	1.920815

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	1.914421
P2	O4	1.588848
P2	O5	1.587838
P2	O3	1.639938
O3	C10	1.348218
O4	C11	1.443605
O5	C12	1.443819
N6	C10	1.286646
N6	C8	1.357966
N7	C9	1.359549
N7	C15	1.295265
C8	C13	1.406370
C8	C9	1.412051
C9	C14	1.407230
C10	C15	1.422119
C11	H20	1.088065
C11	H21	1.091374
C11	C18	1.508496
C12	H23	1.089031
C12	C19	1.506429
C12	H22	1.089890
C13	C16	1.370522
C13	H24	1.082202
C14	C17	1.370068
C14	H25	1.082100
C15	H26	1.083648
C16	H27	1.081772
C16	C17	1.408071
C17	H34	1.081574
C18	H30	1.090372
C18	H28	1.090164
C18	H29	1.089768
C19	H31	1.090071
C19	H33	1.089998
C19	H32	1.090480

Solvation input


CPCM Dielectric	-0.02267965Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.24181856	Eh
Nuclear Repulsion	1776.55278685	Eh
Electronic Energy	-3317.79460541	Eh
One Electron Energy	-5646.79268381	Eh
Two Electron Energy	2328.99807840	Eh
Potential Energy	-3077.62186936	Eh
Kinetic Energy	1536.38005081	Eh
Virial Ratio	2.00316443
Dispersion correction	-0.015870014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.36728	-13.71131	0.65597
y	-1.62158	0.89921	-0.72237
z	11.27967	-10.19169	1.08797
μ [Debye]			3.71468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24181856	Eh
Final Single Point Energy	-1541.25768857
CPCM Dielectric	-0.02267965	Eh
Nuclear Repulsion	1776.55278685	Eh
Dispersion correction	-0.015870014	Eh

Report data

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