Mecarbam_CONF286_water

Title:	Mecarbam_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382307
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_CONF286_water
S	-1.073719	-0.301817	-1.863174
S	-0.822987	-0.752697	1.505173
P	-1.944934	-0.209332	0.033171
O	-2.545723	1.267723	0.085850
O	-3.292309	-1.047171	-0.191802
O	4.404276	0.344681	0.410101
O	0.365324	1.933215	-0.666321
O	3.327946	-0.717585	-1.230883
N	2.337957	1.016698	-0.082494
C	0.686897	-0.291210	-1.438543
C	1.106660	0.978694	-0.724280
C	-2.724619	1.993117	1.319889
C	-3.267864	-2.484868	-0.286376
C	2.592362	2.124830	0.842219
C	3.365325	0.129558	-0.369327
C	-3.895120	1.482937	2.122095
C	-4.689758	-2.981361	-0.279560
C	5.567246	-0.485932	0.219310
C	6.597466	-0.062131	1.232860
H	1.198437	-0.376291	-2.398005
H	0.922703	-1.180296	-0.858913
H	-2.882758	3.024804	1.011083
H	-1.800918	1.954133	1.899724
H	-2.707920	-2.894792	0.556836
H	-2.755326	-2.774765	-1.206297
H	1.661718	2.637610	1.050275
H	3.293679	2.841485	0.419143
H	2.981695	1.747872	1.782998
H	-4.818569	1.506138	1.543887
H	-4.030488	2.122576	2.994576
H	-3.731765	0.466491	2.481030
H	-4.686085	-4.067754	-0.363732
H	-5.259891	-2.583142	-1.118750
H	-5.200004	-2.719803	0.647358
H	5.940625	-0.357755	-0.797715
H	5.290797	-1.532232	0.356388
H	6.896558	0.976916	1.096213
H	6.237305	-0.192714	2.253193
H	7.484794	-0.682539	1.111172

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	2.088946
S1	C10	1.811130
S2	P3	1.928938
P3	O4	1.595435
P3	O5	1.602500
O4	C12	1.442585
O5	C13	1.441012
O6	C15	1.316512
O6	C18	1.441811
O7	C11	1.209979
O8	C15	1.208854
N9	C15	1.387363
N9	C11	1.389038
N9	C14	1.465528
C10	H20	1.090633
C10	H21	1.087221
C10	C11	1.516255
C12	H22	1.088461
C12	H23	1.091307
C12	C16	1.507943
C13	C17	1.506099
C13	H25	1.092241
C13	H24	1.092054
C14	H27	1.088317
C14	H28	1.085699
C14	H26	1.082741
C16	H29	1.089780
C16	H31	1.090267
C16	H30	1.090269
C17	H34	1.089927
C17	H33	1.089894
C17	H32	1.089655
C18	C19	1.506069
C18	H35	1.090954
C18	H36	1.090852
C19	H37	1.089838
C19	H38	1.089884
C19	H39	1.089525

Solvation input


CPCM Dielectric	-0.03386204Eh
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	-1961.98746572	Eh
Nuclear Repulsion	2081.32134859	Eh
Electronic Energy	-4043.30881432	Eh
One Electron Energy	-6841.71410154	Eh
Two Electron Energy	2798.40528723	Eh
Potential Energy	-3918.34630548	Eh
Kinetic Energy	1956.35883976	Eh
Virial Ratio	2.00287709
Dispersion correction	-0.018205917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.75306	-3.26910	1.48396
y	-1.98757	1.61693	-0.37064
z	11.25812	-10.36456	0.89355
μ [Debye]			4.50261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98746572	Eh
Final Single Point Energy	-1962.00567164
CPCM Dielectric	-0.03386204	Eh
Nuclear Repulsion	2081.32134859	Eh
Dispersion correction	-0.018205917	Eh

Report data

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