Mecarbam_CONF1016_water

Title:	Mecarbam_CONF1016_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382330
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_CONF1016_water
S	-1.611686	0.681081	-2.036545
S	-2.967984	-1.996779	-0.635263
P	-1.523282	-0.736763	-0.512629
O	-0.025559	-1.269900	-0.627037
O	-1.441729	0.091969	0.861639
O	2.864810	0.053729	0.681210
O	-0.412806	2.938372	-0.259033
O	2.763948	0.712005	-1.450534
N	1.382549	1.632630	0.145524
C	0.066788	1.402642	-1.982152
C	0.337853	2.068150	-0.646819
C	0.397297	-2.538001	-0.073421
C	-2.618327	0.742837	1.382237
C	1.405087	2.034613	1.554092
C	2.375620	0.767288	-0.308478
C	0.363141	-2.567374	1.433918
C	-2.229864	1.550895	2.592443
C	3.948501	-0.850640	0.382775
C	4.336831	-1.539059	1.664219
H	0.051875	2.182797	-2.746099
H	0.774872	0.651490	-2.299541
H	1.411911	-2.667947	-0.445156
H	-0.221557	-3.331041	-0.497191
H	-3.355309	-0.018539	1.642796
H	-3.053623	1.384454	0.611816
H	2.419037	2.277109	1.859319
H	1.011183	1.248932	2.196435
H	0.801510	2.924833	1.679818
H	-0.654644	-2.543311	1.823430
H	0.925720	-1.742053	1.868958
H	0.819873	-3.498339	1.770785
H	-1.765678	0.928994	3.357909
H	-3.129472	1.991596	3.021923
H	-1.550547	2.363476	2.339453
H	4.786012	-0.286283	-0.030111
H	3.616972	-1.573404	-0.364224
H	4.681498	-0.829822	2.416555
H	3.511094	-2.118665	2.077677
H	5.155031	-2.227821	1.456407

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	2.083367
S1	C10	1.827808
S2	P3	1.920896
P3	O4	1.593894
P3	O5	1.606879
O4	C12	1.446851
O5	C13	1.441886
O6	C15	1.314517
O6	C18	1.442683
O7	C11	1.212911
O8	C15	1.207537
N9	C15	1.393242
N9	C14	1.464979
N9	C11	1.381620
C10	C11	1.516407
C10	H20	1.092007
C10	H21	1.079976
C12	H22	1.088354
C12	H23	1.091546
C12	C16	1.508012
C13	H25	1.093025
C13	C17	1.506141
C13	H24	1.091204
C14	H26	1.086307
C14	H28	1.082868
C14	H27	1.088604
C16	H29	1.090039
C16	H30	1.089454
C16	H31	1.090312
C17	H32	1.090031
C17	H33	1.089938
C17	H34	1.088928
C18	H35	1.091054
C18	C19	1.505596
C18	H36	1.091012
C19	H38	1.090290
C19	H37	1.089872
C19	H39	1.089509

Solvation input


CPCM Dielectric	-0.03522044Eh
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	-1961.98650037	Eh
Nuclear Repulsion	2216.15697032	Eh
Electronic Energy	-4178.14347069	Eh
One Electron Energy	-7109.73720179	Eh
Two Electron Energy	2931.59373110	Eh
Potential Energy	-3918.32573194	Eh
Kinetic Energy	1956.33923158	Eh
Virial Ratio	2.00288665
Dispersion correction	-0.024792849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.65902	-13.96196	2.69706
y	-4.17721	3.51325	-0.66397
z	21.91161	-19.85766	2.05395
μ [Debye]			8.78069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98650037	Eh
Final Single Point Energy	-1962.01129322
CPCM Dielectric	-0.03522044	Eh
Nuclear Repulsion	2216.15697032	Eh
Dispersion correction	-0.024792849	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License