Mecarbam_CONF451_water

Title:	Mecarbam_CONF451_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382298
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_CONF451_water
S	0.130915	0.984950	-0.856881
S	-2.590676	1.371276	1.191854
P	-1.574608	0.199318	0.051282
O	-2.324854	-0.408039	-1.222170
O	-0.953268	-1.095025	0.752489
O	3.143451	0.557067	-0.625797
O	1.083366	0.562651	2.716983
O	3.334538	-1.669157	-0.506904
N	2.189159	-0.550632	1.097861
C	0.976663	1.616293	0.621883
C	1.441155	0.522647	1.559395
C	-3.436177	0.250753	-1.865631
C	-1.637108	-1.793429	1.815806
C	2.186598	-1.785935	1.883147
C	2.912774	-0.618537	-0.084065
C	-3.012145	1.470801	-2.645049
C	-2.881842	-2.497757	1.334848
C	3.873957	0.604634	-1.868847
C	3.030293	0.230882	-3.063982
H	0.289746	2.250435	1.180884
H	1.791029	2.248737	0.275230
H	-4.187614	0.502741	-1.115665
H	-3.858438	-0.505681	-2.524268
H	-1.863255	-1.089743	2.618737
H	-0.904358	-2.506568	2.188415
H	3.194742	-2.044440	2.200286
H	1.774341	-2.605689	1.299611
H	1.577593	-1.651997	2.767836
H	-3.877063	1.864154	-3.179669
H	-2.244741	1.231248	-3.380893
H	-2.640328	2.263432	-1.994943
H	-3.659444	-1.796778	1.029517
H	-3.284465	-3.097147	2.151468
H	-2.665865	-3.167341	0.502724
H	4.763617	-0.020890	-1.793896
H	4.199352	1.640161	-1.939141
H	3.635412	0.353370	-3.962668
H	2.692573	-0.803921	-3.032262
H	2.160390	0.879491	-3.161325

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	2.085854
S1	C10	1.816763
S2	P3	1.925301
P3	O4	1.597946
P3	O5	1.597836
O4	C12	1.443291
O5	C13	1.444316
O6	C18	1.442593
O6	C15	1.314812
O7	C11	1.212280
O8	C15	1.208503
N9	C14	1.463781
N9	C15	1.387508
N9	C11	1.387246
C10	H20	1.089253
C10	C11	1.513520
C10	H21	1.087817
C12	H22	1.091148
C12	C16	1.508580
C12	H23	1.088255
C13	C17	1.508894
C13	H25	1.088268
C13	H24	1.091336
C14	H26	1.088006
C14	H28	1.082359
C14	H27	1.087413
C16	H31	1.090481
C16	H29	1.090242
C16	H30	1.089844
C17	H33	1.090065
C17	H34	1.089688
C17	H32	1.090534
C18	C19	1.509903
C18	H36	1.087722
C18	H35	1.090134
C19	H39	1.089450
C19	H37	1.090325
C19	H38	1.088980

Solvation input


CPCM Dielectric	-0.03509006Eh
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	-1961.98366260	Eh
Nuclear Repulsion	2190.60230272	Eh
Electronic Energy	-4152.58596533	Eh
One Electron Energy	-7059.21235730	Eh
Two Electron Energy	2906.62639197	Eh
Potential Energy	-3918.36555836	Eh
Kinetic Energy	1956.38189576	Eh
Virial Ratio	2.00286333
Dispersion correction	-0.022180730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89981	2.07944	0.17962
y	-6.56144	6.59805	0.03661
z	-9.71725	8.01790	-1.69935
μ [Debye]			4.34446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9836626	Eh
Final Single Point Energy	-1962.00584333
CPCM Dielectric	-0.03509006	Eh
Nuclear Repulsion	2190.60230272	Eh
Dispersion correction	-0.022180730	Eh

Report data

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