Phoxim_CONF84_gas

Title:	Phoxim_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395825
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
Phoxim_CONF84_gas
S	-2.062682	-0.506654	2.086253
P	-1.919940	-0.322278	0.191957
O	-2.848265	-1.219595	-0.730253
O	-2.075949	1.146561	-0.403681
O	-0.519491	-0.841234	-0.512656
N	0.553940	-0.130806	-0.087574
N	1.710050	-2.370500	-2.429357
C	-4.085411	-1.770105	-0.261768
C	-2.157804	2.334059	0.395487
C	2.906933	0.158516	-0.291073
C	-5.169465	-0.724035	-0.136057
C	-0.798564	2.839220	0.818278
C	4.071770	-0.136834	-0.994079
C	2.952499	1.088281	0.749342
C	1.639582	-0.497025	-0.644811
C	5.263372	0.491483	-0.666720
C	4.143234	1.710953	1.070422
C	5.302521	1.416570	0.362911
C	1.655139	-1.544501	-1.631709
H	-4.350941	-2.522090	-1.003024
H	-3.922328	-2.275585	0.692591
H	-2.664686	3.060568	-0.238928
H	-2.786664	2.148864	1.269198
H	-6.112815	-1.207007	0.119719
H	-4.943096	-0.009050	0.655393
H	-5.310682	-0.181091	-1.069837
H	-0.912835	3.799480	1.322410
H	-0.322334	2.148961	1.512695
H	-0.140653	2.981814	-0.038161
H	4.057268	-0.857466	-1.801716
H	2.055561	1.313279	1.309384
H	6.161462	0.254408	-1.220654
H	4.170047	2.426879	1.880883
H	6.233325	1.904784	0.618914

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	1.908593
P2	O4	1.592674
P2	O3	1.586643
P2	O5	1.651379
O3	C8	1.432854
O4	C9	1.433709
O5	N6	1.355602
N6	C15	1.274067
N7	C19	1.149579
C8	C11	1.511701
C8	H20	1.088783
C8	H21	1.092203
C9	H22	1.089600
C9	H23	1.092306
C9	C12	1.510455
C10	C13	1.392226
C10	C15	1.470049
C10	C14	1.396067
C11	H24	1.090226
C11	H25	1.090339
C11	H26	1.089346
C12	H28	1.088792
C12	H27	1.090553
C12	H29	1.089343
C13	C16	1.386312
C13	H30	1.082496
C14	C17	1.381544
C14	H31	1.081096
C15	C19	1.439241
C16	C18	1.384723
C16	H32	1.081487
C17	H33	1.081719
C17	C18	1.389669
C18	H34	1.081798

Total SCF energy

	Value	Units
Total Energy	-1541.14272133	Eh
Nuclear Repulsion	1729.24222217	Eh
Electronic Energy	-3270.38494350	Eh
One Electron Energy	-5550.77718948	Eh
Two Electron Energy	2280.39224599	Eh
Potential Energy	-3077.47071339	Eh
Kinetic Energy	1536.32799207	Eh
Virial Ratio	2.00313392
Dispersion correction	-0.015455955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.49543	6.42580	-0.06962
y	12.38570	-10.92787	1.45784
z	3.46865	-3.08047	0.38819
μ [Debye]			3.83872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.14272133	Eh
Final Single Point Energy	-1541.15817728
Nuclear Repulsion	1729.24222217	Eh
Dispersion correction	-0.015455955	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License