Phosmet_CONF34_gas

Title:	Phosmet_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381221
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_CONF34_gas
S	-1.674448	-1.600603	-0.737114
S	-3.000832	1.028366	-2.234976
P	-1.931402	0.458971	-0.756782
O	1.530325	-2.513854	-0.843334
O	0.185019	0.284737	2.498221
O	-0.417883	0.982665	-0.675182
O	-2.450142	0.877941	0.706162
N	0.553894	-1.295850	0.850824
C	2.633740	-0.612413	0.179004
C	2.219184	0.238189	1.187649
C	1.563098	-1.610214	-0.058240
C	0.870871	-0.184763	1.635077
C	-0.737268	-1.897086	0.817284
C	3.857934	-0.461908	-0.435999
C	3.011030	1.276755	1.628754
C	4.664423	0.586106	-0.003466
C	4.247369	1.442148	1.011930
C	-0.139494	2.379507	-0.746368
C	-3.822009	0.727121	1.043469
H	-0.657534	-2.982978	0.864803
H	-1.305598	-1.548029	1.675931
H	4.174911	-1.132295	-1.223358
H	2.682489	1.935113	2.421713
H	5.631474	0.740992	-0.462834
H	4.897979	2.247441	1.325863
H	0.937552	2.475066	-0.858519
H	-0.453068	2.886330	0.166126
H	-0.634773	2.833164	-1.605933
H	-4.123664	-0.322368	1.014692
H	-4.459639	1.294498	0.364838
H	-3.938252	1.102729	2.056929

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	1.839120
S1	P3	2.075634
S2	P3	1.911269
P3	O7	1.607741
P3	O6	1.603638
O4	C11	1.197502
O5	C12	1.198266
O6	C18	1.426091
O7	C19	1.420754
N8	C11	1.394172
N8	C12	1.396439
N8	C13	1.424679
C9	C10	1.383020
C9	C11	1.482621
C9	C14	1.378235
C10	C15	1.378482
C10	C12	1.482238
C13	H20	1.089852
C13	H21	1.087251
C14	H22	1.081586
C14	C16	1.391346
C15	C17	1.391532
C15	H23	1.081739
C16	C17	1.392038
C16	H24	1.081756
C17	H25	1.081824
C18	H28	1.090852
C18	H27	1.089882
C18	H26	1.087077
C19	H29	1.092360
C19	H31	1.087058
C19	H30	1.090426

Total SCF energy

	Value	Units
Total Energy	-1920.00152746	Eh
Nuclear Repulsion	1997.40892436	Eh
Electronic Energy	-3917.41045181	Eh
One Electron Energy	-6613.78443828	Eh
Two Electron Energy	2696.37398647	Eh
Potential Energy	-3834.78770187	Eh
Kinetic Energy	1914.78617441	Eh
Virial Ratio	2.00272373
Dispersion correction	-0.017846949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.33053	-3.04960	1.28093
y	8.40198	-7.63104	0.77093
z	6.14034	-4.92041	1.21992
μ [Debye]			4.90464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00152746	Eh
Final Single Point Energy	-1920.01937441
Nuclear Repulsion	1997.40892436	Eh
Dispersion correction	-0.017846949	Eh

Report data

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