Mecarbam_CONF300_water

Title:	Mecarbam_CONF300_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382305
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_CONF300_water
S	-1.301063	-0.062984	-1.560432
S	-0.614546	-1.213027	1.566808
P	-1.946599	-0.470913	0.395025
O	-2.588940	0.858608	0.989205
O	-3.262354	-1.341133	0.115642
O	4.284212	0.249442	0.355353
O	0.171625	1.965101	-0.059757
O	3.172531	-0.326620	-1.493723
N	2.246009	1.095001	0.066274
C	0.495525	-0.011807	-1.336937
C	0.944675	1.103884	-0.413554
C	-3.606437	1.616750	0.294535
C	-3.179440	-2.692702	-0.380136
C	2.595104	2.019120	1.149622
C	3.240891	0.272168	-0.446477
C	-3.314732	3.085917	0.450915
C	-4.461346	-3.402646	-0.033236
C	5.433163	-0.517979	-0.057424
C	6.481894	-0.375081	1.013824
H	0.891190	0.144621	-2.341516
H	0.837795	-0.986210	-0.996411
H	-4.569568	1.352937	0.731189
H	-3.636421	1.350508	-0.764501
H	-2.322698	-3.197888	0.071740
H	-3.024165	-2.662273	-1.459819
H	2.830851	1.476382	2.061847
H	1.753153	2.668951	1.349094
H	3.441201	2.640636	0.866988
H	-4.110013	3.658305	-0.026457
H	-2.373540	3.358325	-0.025484
H	-3.276263	3.380389	1.499602
H	-4.604641	-3.462534	1.045496
H	-4.421627	-4.419244	-0.423618
H	-5.326603	-2.908665	-0.475116
H	5.796396	-0.140935	-1.014660
H	5.143309	-1.561834	-0.184784
H	7.359482	-0.952394	0.724364
H	6.792565	0.661891	1.140071
H	6.133718	-0.756908	1.973286

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	2.099270
S1	C10	1.811159
S2	P3	1.923064
P3	O4	1.591627
P3	O5	1.602045
O4	C12	1.446598
O5	C13	1.442016
O6	C15	1.316042
O6	C18	1.442015
O7	C11	1.210154
O8	C15	1.208282
N9	C15	1.389157
N9	C11	1.387005
N9	C14	1.466119
C10	H20	1.090963
C10	H21	1.087459
C10	C11	1.516291
C12	C16	1.505987
C12	H22	1.089902
C12	H23	1.092402
C13	C17	1.505870
C13	H25	1.091216
C13	H24	1.092434
C14	H28	1.087219
C14	H26	1.087334
C14	H27	1.082105
C16	H31	1.089926
C16	H30	1.089497
C16	H29	1.089947
C17	H32	1.089854
C17	H34	1.089929
C17	H33	1.089701
C18	H36	1.090811
C18	C19	1.505931
C18	H35	1.091055
C19	H37	1.089605
C19	H39	1.089764
C19	H38	1.089847

Solvation input


CPCM Dielectric	-0.03537622Eh
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	-1961.98843997	Eh
Nuclear Repulsion	2079.09481576	Eh
Electronic Energy	-4041.08325573	Eh
One Electron Energy	-6837.33758293	Eh
Two Electron Energy	2796.25432721	Eh
Potential Energy	-3918.33183413	Eh
Kinetic Energy	1956.34339416	Eh
Virial Ratio	2.00288551
Dispersion correction	-0.018162880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09873	-4.13314	0.96559
y	0.41390	-0.65937	-0.24547
z	2.15740	-2.95571	-0.79831
μ [Debye]			3.24506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98843997	Eh
Final Single Point Energy	-1962.00660285
CPCM Dielectric	-0.03537622	Eh
Nuclear Repulsion	2079.09481576	Eh
Dispersion correction	-0.018162880	Eh

Report data

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