Mecarbam_CONF108_water

Title:	Mecarbam_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382317
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_CONF108_water
S	-1.251174	0.090464	-1.621161
S	-0.786201	0.904474	1.645422
P	-2.008052	0.208451	0.333796
O	-3.375344	1.000794	0.079386
O	-2.555419	-1.231109	0.737239
O	4.163977	0.215353	0.649104
O	0.370980	-1.959178	-0.300125
O	3.160192	0.786795	-1.267915
N	2.315314	-0.882327	0.071372
C	0.530025	0.185831	-1.313740
C	1.053415	-0.978976	-0.495769
C	-3.375587	2.406722	-0.252436
C	-3.482931	-1.979781	-0.081330
C	2.694472	-1.865187	1.090634
C	3.222065	0.114235	-0.266177
C	-3.715169	3.242110	0.955653
C	-3.147419	-3.443681	0.027905
C	5.267611	1.109132	0.401139
C	6.297208	0.493601	-0.514829
H	0.755559	1.144970	-0.854797
H	0.979773	0.180604	-2.307601
H	-4.121680	2.524696	-1.036860
H	-2.410363	2.699949	-0.671920
H	-3.427108	-1.657130	-1.123652
H	-4.490599	-1.774422	0.280239
H	1.996926	-2.692494	1.064743
H	2.669942	-1.425433	2.085747
H	3.687053	-2.258647	0.890912
H	-3.776856	4.288718	0.656981
H	-2.951980	3.156919	1.728325
H	-4.678048	2.958967	1.380666
H	-3.195727	-3.792124	1.059586
H	-2.154226	-3.654212	-0.368166
H	-3.869706	-4.018326	-0.551527
H	5.688232	1.288919	1.388156
H	4.898561	2.059740	0.016192
H	6.668562	-0.450535	-0.116878
H	5.911484	0.322632	-1.519060
H	7.144011	1.175280	-0.597229

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	2.099677
S1	C10	1.810048
S2	P3	1.922948
P3	O4	1.600631
P3	O5	1.592077
O4	C12	1.444555
O5	C13	1.445975
O6	C18	1.441643
O6	C15	1.317256
O7	C11	1.210285
O8	C15	1.208157
N9	C14	1.465834
N9	C15	1.388983
N9	C11	1.386859
C10	H20	1.086942
C10	H21	1.090899
C10	C11	1.516506
C12	H22	1.088987
C12	H23	1.092523
C12	C16	1.507537
C13	C17	1.505823
C13	H25	1.090091
C13	H24	1.092545
C14	H28	1.086240
C14	H27	1.088226
C14	H26	1.082441
C16	H29	1.090137
C16	H30	1.089375
C16	H31	1.089928
C17	H32	1.090005
C17	H33	1.089783
C17	H34	1.089797
C18	C19	1.509287
C18	H35	1.087864
C18	H36	1.089971
C19	H38	1.089263
C19	H39	1.090207
C19	H37	1.089799

Solvation input


CPCM Dielectric	-0.03509723Eh
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	-1961.98656528	Eh
Nuclear Repulsion	2094.32449760	Eh
Electronic Energy	-4056.31106288	Eh
One Electron Energy	-6867.86372368	Eh
Two Electron Energy	2811.55266080	Eh
Potential Energy	-3918.33496066	Eh
Kinetic Energy	1956.34839538	Eh
Virial Ratio	2.00288199
Dispersion correction	-0.018774970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.74041	-5.77848	0.96192
y	-0.08155	0.61466	0.53311
z	0.66378	-1.34996	-0.68618
μ [Debye]			3.29489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98656528	Eh
Final Single Point Energy	-1962.00534025
CPCM Dielectric	-0.03509723	Eh
Nuclear Repulsion	2094.3244976	Eh
Dispersion correction	-0.018774970	Eh

Report data

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