Mecarbam_CONF459_water

Title:	Mecarbam_CONF459_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382296
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_CONF459_water
S	-0.016928	-1.415698	0.401901
S	-2.858917	-0.048215	1.729589
P	-1.787989	-0.336376	0.154705
O	-1.241411	0.973853	-0.581554
O	-2.470962	-1.138077	-1.049743
O	3.603911	0.503673	-1.041889
O	0.592435	1.839542	1.991124
O	3.012064	-1.002157	0.495411
N	2.049423	1.091476	0.438418
C	0.668366	-0.503031	1.818364
C	1.114123	0.891592	1.443560
C	-1.935794	2.239269	-0.531833
C	-3.479332	-2.150775	-0.840478
C	2.155713	2.428514	-0.151502
C	2.900397	0.090764	-0.007470
C	-3.225472	2.222001	-1.313401
C	-2.905521	-3.438299	-0.304394
C	4.618063	-0.383483	-1.553795
C	5.286559	0.307896	-2.712406
H	1.472021	-1.112512	2.222872
H	-0.097933	-0.407915	2.586465
H	-1.229734	2.951617	-0.954690
H	-2.109490	2.512935	0.510126
H	-3.923825	-2.300948	-1.822626
H	-4.250796	-1.756679	-0.177057
H	1.447260	3.088463	0.332583
H	1.922932	2.397583	-1.213047
H	3.151681	2.841252	-0.009769
H	-3.066387	1.909736	-2.345217
H	-3.640868	3.229809	-1.329283
H	-3.969639	1.567645	-0.858879
H	-3.698581	-4.185827	-0.268015
H	-2.515223	-3.324768	0.707234
H	-2.112540	-3.824281	-0.944740
H	4.156424	-1.319874	-1.869853
H	5.336233	-0.602605	-0.762055
H	6.065821	-0.344185	-3.105987
H	4.585092	0.513047	-3.520547
H	5.756947	1.242680	-2.408437

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	1.819054
S1	P3	2.088707
S2	P3	1.926184
P3	O4	1.599226
P3	O5	1.599960
O4	C12	1.444271
O5	C13	1.444354
O6	C18	1.441387
O6	C15	1.317364
O7	C11	1.212680
O8	C15	1.208236
N9	C11	1.387462
N9	C14	1.465256
N9	C15	1.387227
C10	H20	1.086718
C10	C11	1.511341
C10	H21	1.089147
C12	H23	1.091211
C12	H22	1.088471
C12	C16	1.508117
C13	C17	1.508099
C13	H24	1.088458
C13	H25	1.091144
C14	H28	1.087379
C14	H27	1.087208
C14	H26	1.082486
C16	H31	1.090209
C16	H29	1.089707
C16	H30	1.090176
C17	H33	1.090235
C17	H32	1.090443
C17	H34	1.089883
C18	H36	1.091162
C18	C19	1.505746
C18	H35	1.090794
C19	H37	1.089663
C19	H38	1.089603
C19	H39	1.089717

Solvation input


CPCM Dielectric	-0.03299662Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.98632794	Eh
Nuclear Repulsion	2140.32526612	Eh
Electronic Energy	-4102.31159406	Eh
One Electron Energy	-6959.28142867	Eh
Two Electron Energy	2856.96983461	Eh
Potential Energy	-3918.35074873	Eh
Kinetic Energy	1956.36442078	Eh
Virial Ratio	2.00287365
Dispersion correction	-0.020151424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66908	-3.55656	1.11252
y	3.23312	-3.10036	0.13277
z	-15.08946	12.79608	-2.29338
μ [Debye]			6.48776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98632794	Eh
Final Single Point Energy	-1962.00647937
CPCM Dielectric	-0.03299662	Eh
Nuclear Repulsion	2140.32526612	Eh
Dispersion correction	-0.020151424	Eh

Report data

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