Mecarbam_CONF443_water

Title:	Mecarbam_CONF443_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382299
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_CONF443_water
S	-1.335211	0.067654	-1.916356
S	0.181510	-1.889779	0.416695
P	-1.282899	-0.700456	0.034464
O	-1.298941	0.534320	1.040219
O	-2.771771	-1.266809	0.150174
O	3.293773	0.215903	0.777946
O	0.144703	2.661887	-1.278089
O	3.108597	0.014497	-1.443237
N	1.786028	1.478928	-0.272801
C	0.428598	0.470239	-2.121203
C	0.791937	1.638365	-1.220821
C	-2.262530	1.614910	0.984049
C	-3.179401	-2.500306	-0.483087
C	1.800308	2.359633	0.896363
C	2.765588	0.501618	-0.390942
C	-3.323970	1.448750	2.040891
C	-4.348887	-3.060342	0.281199
C	4.345871	-0.769158	0.811811
C	4.752376	-0.951959	2.250156
H	0.542618	0.774413	-3.163028
H	0.995254	-0.440735	-1.976791
H	-2.702384	1.682001	-0.012848
H	-1.686893	2.524006	1.151365
H	-2.343498	-3.202999	-0.487597
H	-3.451641	-2.286129	-1.517907
H	1.104383	3.174202	0.736244
H	2.788513	2.788185	1.043229
H	1.501088	1.818510	1.791680
H	-3.977192	2.321702	2.018984
H	-2.888917	1.385191	3.038156
H	-3.940310	0.567555	1.869203
H	-5.191845	-2.368759	0.289496
H	-4.075317	-3.294882	1.309782
H	-4.677597	-3.982162	-0.199161
H	5.185019	-0.423314	0.206244
H	3.974651	-1.703611	0.388085
H	5.136734	-0.029166	2.684034
H	3.923122	-1.308629	2.860584
H	5.545315	-1.697925	2.297297

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	2.097243
S1	C10	1.820730
S2	P3	1.924859
P3	O5	1.597149
P3	O4	1.592631
O4	C12	1.448908
O5	C13	1.445232
O6	C15	1.314120
O6	C18	1.441666
O7	C11	1.212348
O8	C15	1.209242
N9	C14	1.463827
N9	C11	1.382888
N9	C15	1.388751
C10	C11	1.518954
C10	H20	1.091294
C10	H21	1.082510
C12	H23	1.088948
C12	H22	1.091685
C12	C16	1.507043
C13	H24	1.092031
C13	H25	1.091256
C13	C17	1.505148
C14	H27	1.087095
C14	H26	1.083269
C14	H28	1.088090
C16	H30	1.089885
C16	H29	1.090516
C16	H31	1.088970
C17	H33	1.089877
C17	H32	1.090383
C17	H34	1.090206
C18	C19	1.505822
C18	H36	1.091123
C18	H35	1.091095
C19	H37	1.089738
C19	H38	1.089724
C19	H39	1.089697

Solvation input


CPCM Dielectric	-0.03326641Eh
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	-1961.98612083	Eh
Nuclear Repulsion	2156.45285621	Eh
Electronic Energy	-4118.43897704	Eh
One Electron Energy	-6991.38518316	Eh
Two Electron Energy	2872.94620612	Eh
Potential Energy	-3918.31904785	Eh
Kinetic Energy	1956.33292702	Eh
Virial Ratio	2.00288969
Dispersion correction	-0.021171950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.01674	2.55565	-0.46109
y	-1.69318	1.59652	-0.09666
z	14.08356	-13.13801	0.94555
μ [Debye]			2.68519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98612083	Eh
Final Single Point Energy	-1962.00729278
CPCM Dielectric	-0.03326641	Eh
Nuclear Repulsion	2156.45285621	Eh
Dispersion correction	-0.021171950	Eh

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