Mecarbam_CONF741_gas

Title:	Mecarbam_CONF741_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382483
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF741_gas
S	0.563226	-1.109050	0.325792
S	-2.318971	-0.436558	2.030148
P	-1.446874	-0.538765	0.320497
O	-1.416541	0.805203	-0.543008
O	-2.015437	-1.603863	-0.732701
O	3.392876	-0.039780	-0.034416
O	0.743752	2.400487	1.511885
O	3.328243	1.089776	-1.962314
N	1.997352	1.723867	-0.221086
C	1.189495	0.088920	1.542480
C	1.317661	1.488681	0.971759
C	-2.355634	1.870902	-0.326603
C	-2.553724	-2.863179	-0.302605
C	1.697025	2.999978	-0.862629
C	2.935824	0.910037	-0.842073
C	-3.731283	1.539913	-0.856424
C	-4.063064	-2.814673	-0.266766
C	4.335517	-0.971334	-0.582730
C	3.679474	-2.047484	-1.419641
H	2.130562	-0.303761	1.917726
H	0.489557	0.147108	2.376348
H	-1.928038	2.723873	-0.852113
H	-2.390253	2.113890	0.736894
H	-2.155678	-3.138886	0.677352
H	-2.198457	-3.598687	-1.024496
H	2.159376	3.019918	-1.841549
H	2.072143	3.831375	-0.268782
H	0.622035	3.115280	-0.979659
H	-4.190428	0.728522	-0.292060
H	-3.697326	1.259447	-1.908470
H	-4.376719	2.413319	-0.759322
H	-4.412011	-2.112272	0.488921
H	-4.457100	-3.800438	-0.017764
H	-4.471898	-2.522982	-1.233788
H	4.819035	-1.405092	0.291930
H	5.092410	-0.435744	-1.156526
H	2.936524	-2.603066	-0.848808
H	3.200179	-1.635511	-2.305381
H	4.442476	-2.752904	-1.750653

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	C10	1.818701
S1	P3	2.089439
S2	P3	1.921954
P3	O5	1.602162
P3	O4	1.597752
O4	C12	1.436816
O5	C13	1.435483
O6	C18	1.434229
O6	C15	1.327915
O7	C11	1.205196
O8	C15	1.200516
N9	C15	1.388767
N9	C11	1.392900
N9	C14	1.459532
C10	C11	1.517063
C10	H20	1.086561
C10	H21	1.090245
C12	H23	1.091452
C12	H22	1.089293
C12	C16	1.510852
C13	C17	1.510544
C13	H25	1.090098
C13	H24	1.093056
C14	H26	1.082797
C14	H28	1.087471
C14	H27	1.088388
C16	H30	1.089319
C16	H31	1.090346
C16	H29	1.089806
C17	H32	1.089125
C17	H33	1.090412
C17	H34	1.089661
C18	H35	1.089480
C18	C19	1.512915
C18	H36	1.090406
C19	H37	1.089264
C19	H39	1.090577
C19	H38	1.088109

Total SCF energy

	Value	Units
Total Energy	-1961.97036572	Eh
Nuclear Repulsion	2164.44947248	Eh
Electronic Energy	-4126.41983820	Eh
One Electron Energy	-7006.10811719	Eh
Two Electron Energy	2879.68827898	Eh
Potential Energy	-3918.38545900	Eh
Kinetic Energy	1956.41509328	Eh
Virial Ratio	2.00283952
Dispersion correction	-0.021283427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.29522	5.53408	0.23886
y	-3.95365	3.08526	-0.86839
z	-9.13423	8.65828	-0.47595
μ [Debye]			2.58925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97036572	Eh
Final Single Point Energy	-1961.99164915
Nuclear Repulsion	2164.44947248	Eh
Dispersion correction	-0.021283427	Eh

Report data

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