Mecarbam_CONF655_water

Title:	Mecarbam_CONF655_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382282
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_CONF655_water
S	-0.201006	1.140081	-0.823924
S	-2.974365	1.004499	1.193361
P	-1.882462	0.122687	-0.129185
O	-2.589078	-0.232194	-1.520227
O	-1.244681	-1.279611	0.301460
O	3.415175	-1.027159	-0.813153
O	0.834632	0.203933	2.634574
O	2.799678	1.121303	-0.713478
N	2.061876	-0.404138	0.840580
C	0.545134	1.604397	0.767878
C	1.172229	0.436200	1.493894
C	-3.715443	0.506720	-2.039861
C	-2.035657	-2.265622	1.011222
C	2.291104	-1.738919	1.397242
C	2.767579	-0.008121	-0.285479
C	-3.322630	1.858407	-2.580692
C	-1.643455	-2.315118	2.464311
C	4.275197	-0.778276	-1.942779
C	5.612393	-0.216226	-1.524921
H	-0.226055	2.017575	1.417244
H	1.259292	2.397841	0.560797
H	-4.474474	0.600831	-1.261732
H	-4.118316	-0.126291	-2.828294
H	-1.835698	-3.213625	0.514378
H	-3.100511	-2.053111	0.901260
H	2.059806	-2.503330	0.660012
H	1.639722	-1.887150	2.249261
H	3.319597	-1.854839	1.732482
H	-2.971832	2.528857	-1.795908
H	-4.197766	2.319539	-3.039180
H	-2.549384	1.778497	-3.344669
H	-2.220537	-3.096592	2.958878
H	-1.852319	-1.372557	2.968476
H	-0.587457	-2.555048	2.585643
H	3.770434	-0.132649	-2.661417
H	4.396792	-1.757307	-2.401216
H	6.113640	-0.872121	-0.813384
H	6.248259	-0.135961	-2.406986
H	5.529084	0.777332	-1.086584

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	1.818282
S1	P3	2.084478
S2	P3	1.928464
P3	O4	1.600076
P3	O5	1.599581
O4	C12	1.443853
O5	C13	1.449697
O6	C18	1.441401
O6	C15	1.317672
O7	C11	1.212052
O8	C15	1.208227
N9	C14	1.464260
N9	C15	1.386670
N9	C11	1.387249
C10	C11	1.511632
C10	H21	1.087409
C10	H20	1.089553
C12	H23	1.088410
C12	C16	1.507932
C12	H22	1.091086
C13	C17	1.505902
C13	H24	1.088828
C13	H25	1.091406
C14	H26	1.086891
C14	H28	1.087944
C14	H27	1.082685
C16	H29	1.090160
C16	H31	1.089934
C16	H30	1.090283
C17	H34	1.089688
C17	H33	1.089141
C17	H32	1.090102
C18	C19	1.509503
C18	H36	1.087866
C18	H35	1.089982
C19	H39	1.089145
C19	H38	1.090324
C19	H37	1.089831

Solvation input


CPCM Dielectric	-0.03314313Eh
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	-1961.98484389	Eh
Nuclear Repulsion	2148.47470236	Eh
Electronic Energy	-4110.45954625	Eh
One Electron Energy	-6975.62942344	Eh
Two Electron Energy	2865.16987718	Eh
Potential Energy	-3918.34929709	Eh
Kinetic Energy	1956.36445320	Eh
Virial Ratio	2.00287288
Dispersion correction	-0.020761779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.76604	-6.82548	0.94055
y	-8.94249	7.18193	-1.76056
z	-4.55050	2.82840	-1.72210
μ [Debye]			6.70083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98484389	Eh
Final Single Point Energy	-1962.00560567
CPCM Dielectric	-0.03314313	Eh
Nuclear Repulsion	2148.47470236	Eh
Dispersion correction	-0.020761779	Eh

Report data

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