Mecarbam_CONF744_water

Title:	Mecarbam_CONF744_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382274
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_CONF744_water
S	0.026360	0.140206	1.826901
S	-2.884273	-1.427748	1.720705
P	-1.778272	-0.134651	0.821148
O	-2.306308	1.363876	0.702021
O	-1.401274	-0.471606	-0.700814
O	3.169033	-0.910448	-1.071972
O	0.213666	2.445592	-1.063488
O	2.963877	0.213959	0.851474
N	1.664117	0.721473	-0.983141
C	0.658207	1.695803	1.115730
C	0.842264	1.663228	-0.382712
C	-3.611580	1.696564	0.173110
C	-1.357503	-1.813158	-1.225509
C	1.505628	0.493049	-2.421289
C	2.634622	0.008623	-0.292131
C	-3.623884	1.773247	-1.334092
C	-0.231164	-2.644979	-0.662608
C	4.271225	-1.690293	-0.570198
C	5.582404	-0.951575	-0.685437
H	1.586383	1.898264	1.645232
H	-0.033240	2.502545	1.343772
H	-3.842885	2.665703	0.610447
H	-4.346880	0.978752	0.542538
H	-1.241382	-1.682338	-2.299859
H	-2.320784	-2.294347	-1.047556
H	0.687710	1.098672	-2.790157
H	1.272248	-0.549399	-2.622038
H	2.405764	0.773481	-2.964254
H	-2.817214	2.404238	-1.707389
H	-4.567660	2.217963	-1.650398
H	-3.548755	0.793572	-1.803432
H	-0.350251	-2.830735	0.404860
H	0.741670	-2.186511	-0.830987
H	-0.232665	-3.612914	-1.164590
H	4.273316	-2.577369	-1.199792
H	4.071916	-2.007122	0.453364
H	5.620574	-0.070405	-0.046110
H	6.388009	-1.618892	-0.378515
H	5.777251	-0.646890	-1.713523

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	2.084174
S1	C10	1.823424
S2	P3	1.924718
P3	O5	1.603756
P3	O4	1.593297
O4	C12	1.447122
O5	C13	1.441174
O6	C18	1.440404
O6	C15	1.318499
O7	C11	1.212718
O8	C15	1.207644
N9	C11	1.386672
N9	C14	1.464775
N9	C15	1.388355
C10	C11	1.510055
C10	H20	1.087600
C10	H21	1.086708
C12	H22	1.088116
C12	H23	1.091969
C12	C16	1.509202
C13	H24	1.088497
C13	H25	1.091385
C13	C17	1.509113
C14	H26	1.082512
C14	H28	1.087979
C14	H27	1.086952
C16	H31	1.088893
C16	H30	1.090199
C16	H29	1.090054
C17	H32	1.090034
C17	H34	1.090361
C17	H33	1.088554
C18	C19	1.509362
C18	H36	1.089855
C18	H35	1.087794
C19	H37	1.089338
C19	H38	1.090189
C19	H39	1.089844

Solvation input


CPCM Dielectric	-0.03451178Eh
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	-1961.98436043	Eh
Nuclear Repulsion	2186.80618378	Eh
Electronic Energy	-4148.79054421	Eh
One Electron Energy	-7051.68608704	Eh
Two Electron Energy	2902.89554282	Eh
Potential Energy	-3918.33573898	Eh
Kinetic Energy	1956.35137855	Eh
Virial Ratio	2.00287933
Dispersion correction	-0.023032908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19022	-8.73959	1.45063
y	-4.51616	3.79164	-0.72451
z	-17.66812	15.34673	-2.32139
μ [Debye]			7.19742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98436043	Eh
Final Single Point Energy	-1962.00739334
CPCM Dielectric	-0.03451178	Eh
Nuclear Repulsion	2186.80618378	Eh
Dispersion correction	-0.023032908	Eh

Report data

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