Phoxim_CONF99_gas

Title:	Phoxim_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395818
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_CONF99_gas
S	-1.841252	0.251715	2.016450
P	-1.818529	-0.035104	0.130797
O	-1.957928	-1.523577	-0.401372
O	-2.862760	0.758835	-0.762873
O	-0.455226	0.443788	-0.665891
N	0.677430	-0.104795	-0.155653
N	1.644921	2.163292	-2.558364
C	-2.637474	-2.540167	0.347674
C	-3.334075	2.070741	-0.414483
C	3.051479	-0.108570	-0.265264
C	-4.137788	-2.354127	0.342225
C	-4.716708	1.991902	0.187767
C	4.195094	0.244041	-0.976086
C	3.167361	-0.918164	0.865700
C	1.730019	0.362732	-0.700065
C	5.438438	-0.211881	-0.566613
C	4.409884	-1.367295	1.269205
C	5.549282	-1.017485	0.554338
C	1.657276	1.360741	-1.734960
H	-2.356716	-3.474271	-0.136499
H	-2.252586	-2.556959	1.369624
H	-2.643486	2.558425	0.277046
H	-3.334673	2.640597	-1.343187
H	-4.611496	-3.211593	0.820818
H	-4.432532	-1.464015	0.898239
H	-4.525880	-2.276108	-0.672619
H	-4.697333	1.462010	1.139614
H	-5.095480	2.997680	0.371204
H	-5.413328	1.488194	-0.481751
H	4.123047	0.874266	-1.853392
H	2.282736	-1.183885	1.428012
H	6.320379	0.066890	-1.127009
H	4.492128	-1.990270	2.149591
H	6.520465	-1.369600	0.875373

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	1.907477
P2	O5	1.650044
P2	O3	1.586880
P2	O4	1.587263
O3	C8	1.433983
O4	C9	1.436875
O5	N6	1.358012
N6	C15	1.273935
N7	C19	1.149885
C8	H21	1.092155
C8	H20	1.088944
C8	C11	1.511814
C9	C12	1.510164
C9	H23	1.089600
C9	H22	1.092228
C10	C14	1.395690
C10	C15	1.468821
C10	C13	1.391926
C11	H26	1.089317
C11	H25	1.090103
C11	H24	1.090274
C12	H27	1.089575
C12	H28	1.090278
C12	H29	1.089613
C13	H30	1.082608
C13	C16	1.386159
C14	C17	1.381448
C14	H31	1.081371
C15	C19	1.439556
C16	C18	1.384852
C16	H32	1.081470
C17	H33	1.081638
C17	C18	1.389831
C18	H34	1.081779

Total SCF energy

	Value	Units
Total Energy	-1541.14419249	Eh
Nuclear Repulsion	1709.50815691	Eh
Electronic Energy	-3250.65234939	Eh
One Electron Energy	-5511.44994055	Eh
Two Electron Energy	2260.79759116	Eh
Potential Energy	-3077.47947184	Eh
Kinetic Energy	1536.33527935	Eh
Virial Ratio	2.00313012
Dispersion correction	-0.014479206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.58741	12.45536	-0.13205
y	-4.86461	3.94458	-0.92003
z	3.62011	-3.18892	0.43120
μ [Debye]			2.60434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.14419249	Eh
Final Single Point Energy	-1541.15867169
Nuclear Repulsion	1709.50815691	Eh
Dispersion correction	-0.014479206	Eh

Report data

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