Mecarbam_CONF305_water

Title:	Mecarbam_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382304
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_CONF305_water
S	-1.299268	-0.062860	-1.547277
S	-0.652689	-1.214069	1.586336
P	-1.969284	-0.466483	0.400776
O	-2.611129	0.867689	0.985164
O	-3.286485	-1.331039	0.110365
O	4.326651	0.285392	0.329897
O	0.186413	1.945705	-0.040050
O	3.154353	-0.415002	-1.435269
N	2.258128	1.070038	0.083698
C	0.495719	-0.038510	-1.307794
C	0.954210	1.079022	-0.391461
C	-3.617334	1.628731	0.277118
C	-3.206000	-2.681662	-0.387980
C	2.616412	2.017845	1.142837
C	3.250157	0.242406	-0.426249
C	-3.306789	3.096130	0.410199
C	-4.478544	-3.397504	-0.019212
C	5.470204	-0.489236	-0.084008
C	6.556283	-0.275888	0.937317
H	0.902736	0.102072	-2.310171
H	0.819659	-1.014582	-0.954982
H	-4.583773	1.384220	0.717502
H	-3.651227	1.345877	-0.777450
H	-2.339296	-3.184072	0.047818
H	-3.069855	-2.648516	-1.470092
H	3.415389	2.679014	0.816429
H	2.924605	1.492102	2.042772
H	1.754135	2.624928	1.384860
H	-2.360279	3.348136	-0.066718
H	-3.268436	3.407611	1.453782
H	-4.092464	3.670871	-0.079755
H	-5.353722	-2.904785	-0.442570
H	-4.600829	-3.461416	1.061892
H	-4.442985	-4.412593	-0.413796
H	5.791714	-0.160179	-1.073259
H	5.191254	-1.542043	-0.144079
H	6.253599	-0.616952	1.927087
H	7.433231	-0.850755	0.641119
H	6.851155	0.771288	1.001733

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	2.099224
S1	C10	1.811056
S2	P3	1.922982
P3	O4	1.591694
P3	O5	1.602128
O4	C12	1.446707
O5	C13	1.441877
O6	C15	1.316223
O6	C18	1.441901
O7	C11	1.210017
O8	C15	1.208091
N9	C15	1.388936
N9	C11	1.387825
N9	C14	1.465770
C10	H20	1.090956
C10	H21	1.087258
C10	C11	1.516166
C12	C16	1.505792
C12	H22	1.089829
C12	H23	1.092368
C13	C17	1.505918
C13	H25	1.091146
C13	H24	1.092480
C14	H26	1.087222
C14	H27	1.086863
C14	H28	1.081964
C16	H30	1.089751
C16	H29	1.089421
C16	H31	1.089802
C17	H33	1.089873
C17	H32	1.089927
C17	H34	1.089664
C18	H36	1.090791
C18	C19	1.506051
C18	H35	1.090993
C19	H38	1.089607
C19	H37	1.089765
C19	H39	1.089806

Solvation input


CPCM Dielectric	-0.03538132Eh
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	-1961.98848856	Eh
Nuclear Repulsion	2076.98685319	Eh
Electronic Energy	-4038.97534175	Eh
One Electron Energy	-6833.13393900	Eh
Two Electron Energy	2794.15859725	Eh
Potential Energy	-3918.33602476	Eh
Kinetic Energy	1956.34753620	Eh
Virial Ratio	2.00288341
Dispersion correction	-0.018103181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.38018	-4.37618	1.00400
y	0.75448	-0.93739	-0.18290
z	1.74963	-2.61198	-0.86235
μ [Debye]			3.39605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98848856	Eh
Final Single Point Energy	-1962.00659175
CPCM Dielectric	-0.03538132	Eh
Nuclear Repulsion	2076.98685319	Eh
Dispersion correction	-0.018103181	Eh

Report data

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