Mecarbam_CONF928_water

Title:	Mecarbam_CONF928_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382253
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_CONF928_water
S	0.332239	0.526101	1.146503
S	-2.057927	-1.476624	2.221351
P	-1.470097	-0.426931	0.720622
O	-2.489664	0.685013	0.179746
O	-1.093558	-1.199572	-0.625051
O	3.087682	0.822521	-0.138107
O	0.031140	1.193155	-2.538853
O	3.521816	-1.208647	-0.962078
N	1.740249	-0.015200	-1.737448
C	0.500299	1.644909	-0.280306
C	0.756772	0.948556	-1.597422
C	-3.397669	1.393326	1.049199
C	-1.959558	-2.188248	-1.229184
C	1.619976	-0.871858	-2.917415
C	2.842008	-0.211629	-0.911366
C	-2.702737	2.373170	1.963113
C	-2.900876	-1.573611	-2.233862
C	4.204690	0.749454	0.772707
C	3.909315	-0.064125	2.009348
H	1.294404	2.342911	-0.022546
H	-0.409731	2.230005	-0.393563
H	-3.979531	0.669495	1.622318
H	-4.075469	1.909661	0.372182
H	-2.502430	-2.725320	-0.448434
H	-1.284101	-2.893643	-1.709979
H	1.884755	-0.329918	-3.823477
H	0.603906	-1.246633	-3.012518
H	2.283068	-1.721585	-2.817168
H	-2.077341	1.875516	2.704134
H	-3.460992	2.941173	2.502803
H	-2.088832	3.081445	1.406321
H	-3.428200	-2.373529	-2.753873
H	-2.360074	-0.989594	-2.978998
H	-3.648334	-0.936000	-1.764018
H	4.393058	1.788186	1.034571
H	5.080619	0.373202	0.244192
H	3.059211	0.335546	2.560892
H	3.719810	-1.113003	1.786552
H	4.779844	-0.017338	2.664387

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	1.820923
S1	P3	2.082801
S2	P3	1.923431
P3	O4	1.602649
P3	O5	1.596744
O4	C12	1.442958
O5	C13	1.446518
O6	C18	1.443131
O6	C15	1.314440
O7	C11	1.213533
O8	C15	1.207790
N9	C11	1.384074
N9	C14	1.463096
N9	C15	1.390996
C10	H20	1.088232
C10	C11	1.511781
C10	H21	1.087805
C12	H23	1.088286
C12	C16	1.509392
C12	H22	1.091311
C13	H25	1.088572
C13	H24	1.092120
C13	C17	1.507725
C14	H26	1.088465
C14	H27	1.087152
C14	H28	1.082486
C16	H31	1.090206
C16	H29	1.089904
C16	H30	1.090341
C17	H33	1.090307
C17	H34	1.089034
C17	H32	1.090115
C18	H36	1.090021
C18	H35	1.087667
C18	C19	1.509450
C19	H39	1.090452
C19	H38	1.088896
C19	H37	1.089318

Solvation input


CPCM Dielectric	-0.03625036Eh
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	-1961.98424114	Eh
Nuclear Repulsion	2184.43622167	Eh
Electronic Energy	-4146.42046281	Eh
One Electron Energy	-7046.70166100	Eh
Two Electron Energy	2900.28119819	Eh
Potential Energy	-3918.33434249	Eh
Kinetic Energy	1956.35010135	Eh
Virial Ratio	2.00287992
Dispersion correction	-0.022364248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91610	1.04449	0.12839
y	3.93640	-2.29481	1.64159
z	-3.31203	3.23713	-0.07491
μ [Debye]			4.18966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98424114	Eh
Final Single Point Energy	-1962.00660539
CPCM Dielectric	-0.03625036	Eh
Nuclear Repulsion	2184.43622167	Eh
Dispersion correction	-0.022364248	Eh

Report data

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