Phosmet_CONF35_gas

Title:	Phosmet_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381220
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_CONF35_gas
S	-1.759806	-0.524057	1.753954
S	-3.565186	1.486426	-0.173146
P	-1.996031	0.399877	-0.092101
O	0.765588	-2.241149	-1.156642
O	1.384840	0.232764	2.627333
O	-1.864337	-0.760833	-1.195101
O	-0.576652	1.121167	-0.288947
N	0.786437	-1.154441	0.886191
C	2.309011	-0.444245	-0.668152
C	2.501163	0.308194	0.476332
C	1.206409	-1.402936	-0.422633
C	1.528304	-0.143237	1.499919
C	-0.386863	-1.719059	1.461295
C	3.067548	-0.246058	-1.801696
C	3.463622	1.292865	0.539520
C	4.036454	0.751482	-1.753275
C	4.231547	1.508049	-0.601128
C	-2.966704	-1.616335	-1.460454
C	-0.361164	1.996794	-1.393139
H	-0.727285	-2.530502	0.823185
H	-0.181150	-2.114556	2.455948
H	2.911239	-0.840932	-2.691503
H	3.610213	1.876011	1.438642
H	4.650928	0.942945	-2.622701
H	4.994688	2.274751	-0.594618
H	-3.823669	-1.049770	-1.826528
H	-3.266731	-2.166622	-0.565549
H	-2.638622	-2.322422	-2.218494
H	-1.091660	2.806254	-1.396433
H	-0.411186	1.459399	-2.340326
H	0.637833	2.406962	-1.269464

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	P3	2.077829
S1	C13	1.843543
S2	P3	1.910341
P3	O6	1.606611
P3	O7	1.604258
O4	C11	1.198204
O5	C12	1.197089
O6	C18	1.420390
O7	C19	1.425622
N8	C11	1.396834
N8	C12	1.396267
N8	C13	1.423436
C9	C11	1.481587
C9	C14	1.378252
C9	C10	1.383087
C10	C15	1.378368
C10	C12	1.482557
C13	H21	1.089986
C13	H20	1.086973
C14	H22	1.081695
C14	C16	1.391477
C15	H23	1.081651
C15	C17	1.391794
C16	C17	1.392084
C16	H24	1.081729
C17	H25	1.081785
C18	H27	1.092560
C18	H28	1.086656
C18	H26	1.090594
C19	H31	1.086981
C19	H30	1.090165
C19	H29	1.090349

Total SCF energy

	Value	Units
Total Energy	-1919.99968632	Eh
Nuclear Repulsion	2017.36381652	Eh
Electronic Energy	-3937.36350283	Eh
One Electron Energy	-6653.63171358	Eh
Two Electron Energy	2716.26821075	Eh
Potential Energy	-3834.78578769	Eh
Kinetic Energy	1914.78610137	Eh
Virial Ratio	2.00272280
Dispersion correction	-0.018690254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23928	-4.65103	1.58825
y	0.12034	-0.40162	-0.28129
z	-10.08559	8.90419	-1.18140
μ [Debye]			5.08193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1919.99968632	Eh
Final Single Point Energy	-1920.01837657
Nuclear Repulsion	2017.36381652	Eh
Dispersion correction	-0.018690254	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License