Mecarbam_CONF725_water

Title:	Mecarbam_CONF725_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382277
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_CONF725_water
S	0.364883	-1.107753	0.239927
S	-2.602535	-0.356860	1.773537
P	-1.637205	-0.527834	0.114336
O	-1.520657	0.792703	-0.777537
O	-2.188858	-1.604295	-0.932054
O	3.236369	-0.015574	0.006408
O	0.529470	2.391723	1.491025
O	3.052555	0.982118	-1.986237
N	1.828389	1.727636	-0.210816
C	0.951926	0.075853	1.488867
C	1.112533	1.477913	0.944794
C	-2.676519	1.641605	-0.992198
C	-2.918552	-2.785341	-0.535758
C	1.581638	3.022680	-0.845338
C	2.733212	0.867789	-0.827735
C	-2.605006	2.875446	-0.131398
C	-2.027620	-3.837342	0.076576
C	4.179061	-0.982795	-0.503148
C	3.510558	-2.133593	-1.214422
H	1.875626	-0.326387	1.897945
H	0.230073	0.121016	2.303854
H	-3.597455	1.086543	-0.803783
H	-2.656249	1.895881	-2.050784
H	-3.374830	-3.147120	-1.455135
H	-3.718807	-2.500477	0.149075
H	1.934660	3.834936	-0.213690
H	0.519855	3.156909	-1.041314
H	2.109320	3.070075	-1.789370
H	-1.707162	3.457736	-0.336233
H	-2.628858	2.625309	0.928316
H	-3.467275	3.506611	-0.348058
H	-1.211726	-4.114076	-0.590903
H	-2.622138	-4.731540	0.265429
H	-1.607496	-3.515690	1.029931
H	4.700246	-1.331569	0.385743
H	4.905808	-0.481823	-1.142243
H	2.957710	-1.816016	-2.097360
H	4.284100	-2.829354	-1.541082
H	2.835702	-2.678109	-0.555022

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	1.818074
S1	P3	2.088166
S2	P3	1.927185
P3	O5	1.599382
P3	O4	1.597761
O4	C12	1.450080
O5	C13	1.443736
O6	C18	1.443548
O6	C15	1.315025
O7	C11	1.213828
O8	C15	1.207136
N9	C15	1.392347
N9	C11	1.382116
N9	C14	1.463094
C10	C11	1.512476
C10	H20	1.087365
C10	H21	1.089640
C12	H23	1.088885
C12	H22	1.091658
C12	C16	1.506139
C13	C17	1.508449
C13	H24	1.088268
C13	H25	1.091124
C14	H28	1.082539
C14	H27	1.088029
C14	H26	1.087825
C16	H31	1.090330
C16	H29	1.089561
C16	H30	1.089097
C17	H33	1.090278
C17	H34	1.090344
C17	H32	1.089859
C18	H35	1.087844
C18	C19	1.509021
C18	H36	1.089760
C19	H39	1.089374
C19	H38	1.090485
C19	H37	1.089071

Solvation input


CPCM Dielectric	-0.03591474Eh
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	-1961.98381869	Eh
Nuclear Repulsion	2178.02551582	Eh
Electronic Energy	-4140.00933451	Eh
One Electron Energy	-7034.20211964	Eh
Two Electron Energy	2894.19278513	Eh
Potential Energy	-3918.34647976	Eh
Kinetic Energy	1956.36266107	Eh
Virial Ratio	2.00287327
Dispersion correction	-0.021819741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42496	-0.79350	0.63146
y	-3.84003	2.34342	-1.49661
z	-6.35303	5.67978	-0.67325
μ [Debye]			4.46941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98381869	Eh
Final Single Point Energy	-1962.00563843
CPCM Dielectric	-0.03591474	Eh
Nuclear Repulsion	2178.02551582	Eh
Dispersion correction	-0.021819741	Eh

Report data

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