Phoxim_CONF105_gas

Title:	Phoxim_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395828
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_CONF105_gas
S	-1.531523	1.076916	1.775164
P	-1.690965	0.145002	0.117916
O	-1.985215	-1.413511	0.156340
O	-2.742941	0.668543	-0.949386
O	-0.356014	0.184152	-0.854562
N	0.774854	-0.189829	-0.200653
N	1.753882	1.047315	-3.257670
C	-2.631681	-2.044855	1.269786
C	-2.979485	2.071691	-1.153483
C	3.145445	-0.319803	-0.320153
C	-4.116274	-1.763309	1.303803
C	-4.267983	2.489619	-0.487450
C	3.241628	-0.833357	0.974639
C	4.304793	-0.118986	-1.063910
C	1.830092	0.017297	-0.883480
C	4.478936	-1.139112	1.507526
C	5.543599	-0.426362	-0.522116
C	5.634241	-0.936516	0.762074
C	1.766394	0.591910	-2.201996
H	-2.436282	-3.108035	1.137598
H	-2.154241	-1.723552	2.198133
H	-2.143222	2.664536	-0.775799
H	-3.023043	2.209911	-2.233416
H	-4.577371	-2.343063	2.103907
H	-4.317490	-0.710555	1.502882
H	-4.596382	-2.039540	0.365845
H	-5.108254	1.894741	-0.843859
H	-4.197990	2.387400	0.594876
H	-4.476164	3.535224	-0.714662
H	2.345616	-0.982877	1.560985
H	4.250711	0.279949	-2.068804
H	4.544622	-1.533211	2.512718
H	6.437809	-0.263713	-1.108311
H	6.601329	-1.173781	1.185070

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	1.907972
P2	O4	1.587414
P2	O3	1.586513
P2	O5	1.652072
O3	C8	1.433972
O4	C9	1.437509
O5	N6	1.358794
N6	C15	1.273845
N7	C19	1.149782
C8	C11	1.511437
C8	H20	1.089039
C8	H21	1.092251
C9	H22	1.092450
C9	H23	1.089613
C9	C12	1.509467
C10	C13	1.396236
C10	C14	1.391973
C10	C15	1.470077
C11	H25	1.090143
C11	H24	1.090363
C11	H26	1.089299
C12	H28	1.089393
C12	H29	1.090071
C12	H27	1.089478
C13	C16	1.381443
C13	H30	1.081201
C14	H31	1.082537
C14	C17	1.386601
C15	C19	1.439695
C16	H32	1.081684
C16	C18	1.389775
C17	H33	1.081522
C17	C18	1.384780
C18	H34	1.081887

Total SCF energy

	Value	Units
Total Energy	-1541.14415471	Eh
Nuclear Repulsion	1710.42053802	Eh
Electronic Energy	-3251.56469273	Eh
One Electron Energy	-5513.28225419	Eh
Two Electron Energy	2261.71756147	Eh
Potential Energy	-3077.47015455	Eh
Kinetic Energy	1536.32599985	Eh
Virial Ratio	2.00313615
Dispersion correction	-0.014417289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.94409	11.84240	-0.10170
y	-1.55376	0.92366	-0.63010
z	5.70385	-4.95555	0.74830
μ [Debye]			2.49993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.14415471	Eh
Final Single Point Energy	-1541.15857199
Nuclear Repulsion	1710.42053802	Eh
Dispersion correction	-0.014417289	Eh

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