Phoxim_CONF93_gas

Title:	Phoxim_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395820
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_CONF93_gas
S	-1.727942	-0.068744	2.072635
P	-1.770330	0.134884	0.176433
O	-2.874115	-0.660457	-0.641864
O	-1.880880	1.601309	-0.419157
O	-0.451619	-0.424101	-0.643648
N	0.718330	0.049672	-0.142761
N	1.538137	-2.252906	-2.568439
C	-3.334846	-1.959805	-0.235755
C	-2.536636	2.662886	0.288101
C	3.084405	-0.095844	-0.249109
C	-4.648567	-1.852727	0.501455
C	-4.040836	2.511485	0.289182
C	4.205144	-0.476132	-0.981587
C	3.246018	0.657498	0.914648
C	1.737744	-0.480017	-0.692770
C	5.471705	-0.101276	-0.561227
C	4.511464	1.025554	1.328816
C	5.628239	0.649381	0.592077
C	1.604915	-1.462545	-1.736271
H	-3.439734	-2.533886	-1.155857
H	-2.586879	-2.458646	0.384791
H	-2.150626	2.712108	1.308679
H	-2.234969	3.570241	-0.233017
H	-4.526273	-1.311447	1.438918
H	-5.402085	-1.347340	-0.102150
H	-5.019801	-2.850792	0.735761
H	-4.432442	2.413304	-0.722508
H	-4.356416	1.645014	0.870600
H	-4.493341	3.393236	0.743527
H	4.096801	-1.064700	-1.883798
H	2.378371	0.941158	1.494546
H	6.336097	-0.400081	-1.138385
H	4.629145	1.604113	2.235141
H	6.617532	0.937346	0.921743

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	1.907575
P2	O4	1.586616
P2	O3	1.587614
P2	O5	1.650453
O3	C8	1.437186
O4	C9	1.434286
O5	N6	1.357987
N6	C15	1.273690
N7	C19	1.149623
C8	H21	1.092417
C8	H20	1.089568
C8	C11	1.510234
C9	C12	1.511801
C9	H23	1.088972
C9	H22	1.092248
C10	C14	1.395698
C10	C13	1.391833
C10	C15	1.468986
C11	H24	1.089393
C11	H26	1.090343
C11	H25	1.089745
C12	H28	1.090142
C12	H29	1.090264
C12	H27	1.089271
C13	C16	1.386144
C13	H30	1.082652
C14	C17	1.381432
C14	H31	1.081460
C15	C19	1.439409
C16	H32	1.081466
C16	C18	1.384954
C17	H33	1.081667
C17	C18	1.389776
C18	H34	1.081806

Total SCF energy

	Value	Units
Total Energy	-1541.14405462	Eh
Nuclear Repulsion	1710.56195684	Eh
Electronic Energy	-3251.70601145	Eh
One Electron Energy	-5513.56360287	Eh
Two Electron Energy	2261.85759142	Eh
Potential Energy	-3077.48067156	Eh
Kinetic Energy	1536.33661695	Eh
Virial Ratio	2.00312916
Dispersion correction	-0.014515625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.23444	12.13780	-0.09663
y	4.90717	-4.04705	0.86012
z	4.11221	-3.65537	0.45684
μ [Debye]			2.48764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.14405462	Eh
Final Single Point Energy	-1541.15857024
Nuclear Repulsion	1710.56195684	Eh
Dispersion correction	-0.014515625	Eh

Report data

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