Mecarbam_CONF926_water

Title:	Mecarbam_CONF926_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382254
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_CONF926_water
S	0.395242	-1.116356	0.200501
S	-2.441500	-0.618265	2.052385
P	-1.608841	-0.544936	0.317228
O	-1.561397	0.892601	-0.380488
O	-2.234545	-1.474257	-0.822862
O	3.102311	-0.084528	-0.362519
O	0.721231	2.296521	1.700200
O	2.650620	1.093886	-2.206659
N	1.801073	1.752430	-0.203453
C	1.096105	-0.010835	1.460434
C	1.210947	1.429317	1.008027
C	-2.730065	1.746983	-0.415441
C	-2.923926	-2.710573	-0.537880
C	1.506958	3.059377	-0.791453
C	2.525887	0.894585	-1.021772
C	-2.279933	3.168196	-0.620802
C	-1.986435	-3.810903	-0.107405
C	3.782145	-1.103276	-1.124065
C	4.145166	-2.215490	-0.175684
H	2.057005	-0.429870	1.753077
H	0.457828	-0.025163	2.343519
H	-3.282985	1.648242	0.520465
H	-3.374090	1.412869	-1.230012
H	-3.423561	-2.966468	-1.470148
H	-3.690103	-2.529056	0.217472
H	1.150331	3.730396	-0.020387
H	0.747278	2.977843	-1.567109
H	2.409265	3.489529	-1.217580
H	-3.159427	3.809579	-0.678947
H	-1.720086	3.286288	-1.548474
H	-1.665376	3.516705	0.209018
H	-2.554078	-4.736489	-0.008750
H	-1.527248	-3.604451	0.859768
H	-1.198355	-3.979834	-0.841172
H	4.671883	-0.667473	-1.581016
H	3.127560	-1.464487	-1.918808
H	3.260900	-2.687168	0.254765
H	4.691682	-2.979757	-0.727588
H	4.786988	-1.866407	0.633313

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	2.087222
S1	C10	1.816815
S2	P3	1.925998
P3	O4	1.598615
P3	O5	1.598421
O4	C12	1.448094
O5	C13	1.443931
O6	C18	1.442212
O6	C15	1.313599
O7	C11	1.212835
O8	C15	1.207989
N9	C14	1.462996
N9	C11	1.385761
N9	C15	1.389568
C10	H21	1.089698
C10	C11	1.513902
C10	H20	1.088375
C12	H22	1.091508
C12	C16	1.504872
C12	H23	1.090837
C13	C17	1.508285
C13	H24	1.088228
C13	H25	1.091115
C14	H26	1.082586
C14	H28	1.086634
C14	H27	1.088762
C16	H30	1.089931
C16	H29	1.090075
C16	H31	1.089835
C17	H33	1.090366
C17	H32	1.090257
C17	H34	1.089964
C18	H35	1.091037
C18	H36	1.091133
C18	C19	1.506065
C19	H39	1.090078
C19	H37	1.090730
C19	H38	1.089671

Solvation input


CPCM Dielectric	-0.03537024Eh
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	-1961.98585788	Eh
Nuclear Repulsion	2173.63775428	Eh
Electronic Energy	-4135.62361216	Eh
One Electron Energy	-7025.16548228	Eh
Two Electron Energy	2889.54187012	Eh
Potential Energy	-3918.34945809	Eh
Kinetic Energy	1956.36360021	Eh
Virial Ratio	2.00287383
Dispersion correction	-0.021459624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.84233	-2.33493	0.50740
y	-3.05928	1.65264	-1.40664
z	-6.68115	5.79457	-0.88659
μ [Debye]			4.41874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98585788	Eh
Final Single Point Energy	-1962.00731751
CPCM Dielectric	-0.03537024	Eh
Nuclear Repulsion	2173.63775428	Eh
Dispersion correction	-0.021459624	Eh

Report data

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