Phosmet_CONF38_gas

Title:	Phosmet_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381217
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_CONF38_gas
S	-1.491530	-0.939754	1.586250
S	-3.426753	1.633495	0.817025
P	-2.082186	0.445917	0.159068
O	0.556639	-1.279232	-2.021956
O	1.766106	-1.006546	2.368758
O	-2.461714	-0.397935	-1.157604
O	-0.675823	1.072347	-0.289924
N	0.884739	-1.342966	0.267340
C	2.380031	-0.107117	-0.946426
C	2.752572	-0.022999	0.382981
C	1.168330	-0.955206	-1.043882
C	1.792238	-0.817479	1.186217
C	-0.315019	-2.004963	0.656794
C	3.090520	0.531532	-1.940006
C	3.851879	0.707982	0.779575
C	4.200106	1.276024	-1.551608
C	4.573828	1.363053	-0.213420
C	-3.744141	-1.002698	-1.256032
C	-0.641524	2.141529	-1.233328
H	-0.793627	-2.412688	-0.230204
H	-0.098241	-2.819337	1.347584
H	2.794996	0.455155	-2.977804
H	4.136740	0.771056	1.821079
H	4.784027	1.795909	-2.299259
H	5.441158	1.950483	0.056394
H	-3.788438	-1.486813	-2.228300
H	-4.538016	-0.258916	-1.179104
H	-3.889641	-1.753315	-0.475469
H	-0.920022	1.793481	-2.228018
H	0.383301	2.504272	-1.252710
H	-1.306391	2.950690	-0.927831

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	1.839222
S1	P3	2.075044
S2	P3	1.910788
P3	O6	1.609271
P3	O7	1.603704
O4	C11	1.198243
O5	C12	1.197845
O6	C18	1.421283
O7	C19	1.426302
N8	C12	1.394283
N8	C11	1.396454
N8	C13	1.424547
C9	C11	1.482219
C9	C10	1.383180
C9	C14	1.378357
C10	C12	1.482777
C10	C15	1.378440
C13	H20	1.087231
C13	H21	1.089674
C14	H22	1.081754
C14	C16	1.391511
C15	C17	1.391534
C15	H23	1.081598
C16	C17	1.392117
C16	H24	1.081770
C17	H25	1.081728
C18	H26	1.087030
C18	H28	1.092646
C18	H27	1.090581
C19	H30	1.087301
C19	H31	1.090925
C19	H29	1.090003

Total SCF energy

	Value	Units
Total Energy	-1920.00180566	Eh
Nuclear Repulsion	1992.69150248	Eh
Electronic Energy	-3912.69330814	Eh
One Electron Energy	-6604.36476920	Eh
Two Electron Energy	2691.67146105	Eh
Potential Energy	-3834.78700734	Eh
Kinetic Energy	1914.78520168	Eh
Virial Ratio	2.00272438
Dispersion correction	-0.017637784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.77347	-2.45354	1.31993
y	2.55293	-2.56569	-0.01276
z	-9.99104	8.63115	-1.35989
μ [Debye]			4.81715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00180566	Eh
Final Single Point Energy	-1920.01944344
Nuclear Repulsion	1992.69150248	Eh
Dispersion correction	-0.017637784	Eh

Report data

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