Phosmet_CONF22_gas

Title:	Phosmet_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381227
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF22_gas
S	-1.666861	0.141265	1.854544
S	-3.688801	1.353438	-0.468576
P	-2.227576	0.166524	-0.145301
O	0.662104	-2.293293	-0.596928
O	1.545620	0.935096	2.503681
O	-2.398875	-1.388830	-0.460128
O	-0.882762	0.487728	-0.982026
N	0.821956	-0.779474	1.145828
C	2.335041	-0.545958	-0.555682
C	2.613845	0.427764	0.386818
C	1.179956	-1.344623	-0.080257
C	1.642313	0.289826	1.498376
C	-0.346503	-1.135378	1.883034
C	3.074349	-0.665485	-1.712596
C	3.643663	1.327859	0.214277
C	4.114134	0.240296	-1.900576
C	4.394169	1.220855	-0.952823
C	-2.603356	-1.838508	-1.798513
C	-0.418762	1.827219	-1.086215
H	-0.731365	-2.079092	1.505267
H	-0.109760	-1.246953	2.940781
H	2.850795	-1.430986	-2.443270
H	3.856638	2.085427	0.956447
H	4.717370	0.183067	-2.796667
H	5.210282	1.908776	-1.128624
H	-3.353619	-1.231411	-2.308130
H	-2.960319	-2.862791	-1.732670
H	-1.669391	-1.819510	-2.357735
H	-0.191894	2.246893	-0.103129
H	-1.158023	2.461226	-1.576525
H	0.493183	1.798057	-1.678337

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	C13	1.836838
S1	P3	2.077118
S2	P3	1.910092
P3	O7	1.616108
P3	O6	1.596116
O4	C11	1.197954
O5	C12	1.198483
O6	C18	1.426638
O7	C19	1.421403
N8	C11	1.396725
N8	C12	1.393082
N8	C13	1.426687
C9	C11	1.482604
C9	C14	1.378156
C9	C10	1.383536
C10	C12	1.482721
C10	C15	1.378574
C13	H20	1.086933
C13	H21	1.089644
C14	C16	1.391736
C14	H22	1.081597
C15	C17	1.391701
C15	H23	1.081704
C16	C17	1.392175
C16	H24	1.081734
C17	H25	1.081749
C18	H27	1.086698
C18	H28	1.088752
C18	H26	1.091408
C19	H31	1.087705
C19	H30	1.090356
C19	H29	1.092728

Total SCF energy

	Value	Units
Total Energy	-1920.00275155	Eh
Nuclear Repulsion	2005.73774233	Eh
Electronic Energy	-3925.74049387	Eh
One Electron Energy	-6630.23795138	Eh
Two Electron Energy	2704.49745751	Eh
Potential Energy	-3834.78150733	Eh
Kinetic Energy	1914.77875578	Eh
Virial Ratio	2.00272825
Dispersion correction	-0.018710693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.77554	-6.71054	2.06500
y	-0.33782	0.02708	-0.31074
z	-10.06508	8.92683	-1.13825
μ [Debye]			6.04520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00275155	Eh
Final Single Point Energy	-1920.02146224
Nuclear Repulsion	2005.73774233	Eh
Dispersion correction	-0.018710693	Eh

Report data

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