Mecarbam_CONF94_water

Title:	Mecarbam_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382251
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_CONF94_water
S	-1.403612	-0.047442	-1.555831
S	-0.644566	-1.115648	1.591702
P	-1.994002	-0.386609	0.431912
O	-2.564098	0.997394	0.981235
O	-3.337844	-1.233320	0.234403
O	4.183769	0.135653	0.311849
O	0.171243	2.047951	-0.231415
O	3.063023	-0.434534	-1.533783
N	2.193609	1.074348	-0.026203
C	0.398393	-0.022123	-1.377850
C	0.897818	1.124027	-0.519912
C	-3.623089	1.724988	0.317854
C	-3.369940	-2.675231	0.253684
C	2.570418	2.009062	1.037826
C	3.151071	0.189147	-0.502253
C	-3.327433	3.199146	0.401366
C	-2.770369	-3.304327	-0.979416
C	5.294548	-0.699948	-0.070965
C	6.353298	-0.559131	0.990365
H	0.770980	0.083413	-2.398080
H	0.726285	-0.990023	-1.006810
H	-4.559578	1.477292	0.817865
H	-3.712496	1.419263	-0.727324
H	-4.426396	-2.922808	0.338655
H	-2.867710	-3.029333	1.155865
H	3.443845	2.589316	0.750698
H	2.774501	1.477877	1.964532
H	1.753168	2.696564	1.213863
H	-2.417850	3.453814	-0.141809
H	-3.224868	3.531405	1.434425
H	-4.152616	3.752873	-0.046372
H	-3.235045	-2.930151	-1.891173
H	-2.941336	-4.380326	-0.934122
H	-1.694448	-3.144390	-1.044586
H	5.670474	-0.380999	-1.044238
H	4.956234	-1.733779	-0.153428
H	6.713259	0.466526	1.068380
H	5.990889	-0.879594	1.966938
H	7.200902	-1.190523	0.725737

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	P3	2.101123
S1	C10	1.810950
S2	P3	1.922911
P3	O4	1.594437
P3	O5	1.600575
O4	C12	1.446005
O5	C13	1.442397
O6	C15	1.316088
O6	C18	1.441737
O7	C11	1.210280
O8	C15	1.208629
N9	C15	1.388142
N9	C11	1.387549
N9	C14	1.465549
C10	H20	1.091251
C10	H21	1.087205
C10	C11	1.516292
C12	C16	1.505832
C12	H22	1.090127
C12	H23	1.092638
C13	H25	1.091583
C13	H24	1.088400
C13	C17	1.508570
C14	H26	1.087204
C14	H27	1.087470
C14	H28	1.082380
C16	H30	1.090012
C16	H29	1.089604
C16	H31	1.089959
C17	H34	1.089694
C17	H32	1.089602
C17	H33	1.090438
C18	H36	1.090900
C18	C19	1.505723
C18	H35	1.091013
C19	H39	1.089549
C19	H38	1.089831
C19	H37	1.089785

Solvation input


CPCM Dielectric	-0.03492950Eh
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	-1961.98620007	Eh
Nuclear Repulsion	2097.80214123	Eh
Electronic Energy	-4059.78834131	Eh
One Electron Energy	-6874.81528430	Eh
Two Electron Energy	2815.02694299	Eh
Potential Energy	-3918.33303757	Eh
Kinetic Energy	1956.34683750	Eh
Virial Ratio	2.00288260
Dispersion correction	-0.018896031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.15265	-7.31700	0.83565
y	-0.25183	-0.26362	-0.51545
z	1.15003	-1.59824	-0.44821
μ [Debye]			2.74338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98620007	Eh
Final Single Point Energy	-1962.0050961
CPCM Dielectric	-0.0349295	Eh
Nuclear Repulsion	2097.80214123	Eh
Dispersion correction	-0.018896031	Eh

Report data

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