Mecarbam_CONF848_water

Title:	Mecarbam_CONF848_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382266
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_CONF848_water
S	-0.004507	-1.392614	0.545050
S	-3.010606	-0.030192	1.479646
P	-1.823283	-0.505941	0.037118
O	-1.320570	0.692613	-0.893177
O	-2.382296	-1.552551	-1.035828
O	3.464233	0.469859	-1.038002
O	0.386338	2.088877	1.787516
O	2.951369	-0.799921	0.724892
N	1.896697	1.213502	0.356046
C	0.515258	-0.256333	1.866269
C	0.940191	1.101381	1.354286
C	-2.249916	1.693077	-1.380884
C	-3.365939	-2.559398	-0.719361
C	1.975027	2.468277	-0.394887
C	2.788671	0.194227	0.058187
C	-2.017110	3.009310	-0.688110
C	-2.774828	-3.719027	0.041235
C	4.484895	-0.463618	-1.443563
C	5.133554	0.083522	-2.686568
H	1.304864	-0.759786	2.419038
H	-0.319064	-0.100595	2.549131
H	-3.280262	1.359856	-1.246443
H	-2.066131	1.771475	-2.451264
H	-3.750762	-2.881107	-1.685212
H	-4.186742	-2.101147	-0.165111
H	1.258280	3.170784	0.010105
H	1.739149	2.303078	-1.443178
H	2.964021	2.912406	-0.310958
H	-2.229020	2.943389	0.378074
H	-2.683060	3.758151	-1.118019
H	-0.993837	3.357348	-0.824504
H	-2.457381	-3.432140	1.043787
H	-1.924626	-4.152603	-0.485144
H	-3.533591	-4.494727	0.145188
H	4.029970	-1.436345	-1.634177
H	5.213210	-0.575402	-0.639318
H	5.909401	-0.609378	-3.011003
H	4.419315	0.188160	-3.502501
H	5.604052	1.049241	-2.505267

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	1.818491
S1	P3	2.086176
S2	P3	1.927942
P3	O5	1.599719
P3	O4	1.598343
O4	C12	1.449990
O5	C13	1.442722
O6	C15	1.316810
O6	C18	1.441392
O7	C11	1.212266
O8	C15	1.208013
N9	C15	1.386816
N9	C11	1.387068
N9	C14	1.464410
C10	H20	1.087426
C10	C11	1.511979
C10	H21	1.089334
C12	H23	1.088869
C12	H22	1.091203
C12	C16	1.505524
C13	H25	1.091286
C13	H24	1.088326
C13	C17	1.507534
C14	H28	1.087384
C14	H27	1.087126
C14	H26	1.082248
C16	H31	1.089413
C16	H29	1.089036
C16	H30	1.090447
C17	H32	1.090040
C17	H34	1.090063
C17	H33	1.089911
C18	H36	1.090756
C18	C19	1.505052
C18	H35	1.090637
C19	H37	1.089636
C19	H38	1.089419
C19	H39	1.089427

Solvation input


CPCM Dielectric	-0.03385973Eh
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	-1961.98636596	Eh
Nuclear Repulsion	2144.12600490	Eh
Electronic Energy	-4106.11237085	Eh
One Electron Energy	-6966.89763547	Eh
Two Electron Energy	2860.78526461	Eh
Potential Energy	-3918.35879979	Eh
Kinetic Energy	1956.37243383	Eh
Virial Ratio	2.00286956
Dispersion correction	-0.020473365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84497	-5.77048	1.07449
y	3.13156	-3.39456	-0.26300
z	-13.74449	11.29603	-2.44845
μ [Debye]			6.82918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98636596	Eh
Final Single Point Energy	-1962.00683932
CPCM Dielectric	-0.03385973	Eh
Nuclear Repulsion	2144.1260049	Eh
Dispersion correction	-0.020473365	Eh

Report data

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