Mecarbam_CONF887_water

Title:	Mecarbam_CONF887_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382263
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_CONF887_water
S	0.105288	1.107082	0.900627
S	-1.878327	-1.140916	2.222750
P	-1.531987	-0.136632	0.619941
O	-2.748252	0.741460	0.056792
O	-1.089089	-0.908463	-0.704698
O	3.451986	-0.714284	-0.458252
O	0.115468	1.023976	-2.900645
O	2.911493	1.434063	-0.133949
N	1.766476	0.135030	-1.639122
C	0.242203	1.915130	-0.726002
C	0.710112	1.010567	-1.845302
C	-3.734662	1.349640	0.914202
C	-1.933955	-1.888880	-1.354117
C	1.860278	-1.058964	-2.479837
C	2.731418	0.367371	-0.673322
C	-3.203337	2.558607	1.643326
C	-1.513368	-3.285676	-0.978713
C	4.530377	-0.637662	0.494661
C	4.040959	-0.776429	1.915504
H	0.915048	2.759847	-0.587619
H	-0.724824	2.321580	-1.016849
H	-4.112297	0.602823	1.614654
H	-4.547993	1.624936	0.245329
H	-1.809319	-1.710778	-2.421021
H	-2.982948	-1.713137	-1.109672
H	1.751517	-1.961584	-1.882587
H	2.807631	-1.088289	-3.013288
H	1.063022	-1.040753	-3.212999
H	-2.442096	2.295287	2.377441
H	-4.026325	3.033564	2.178308
H	-2.784823	3.292437	0.954086
H	-0.465527	-3.465442	-1.220225
H	-2.113396	-4.000668	-1.542409
H	-1.667968	-3.479583	0.082178
H	5.091994	0.285122	0.348200
H	5.178871	-1.469576	0.228489
H	3.482176	-1.701587	2.054799
H	4.904255	-0.807393	2.580555
H	3.415291	0.059350	2.225024

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	C10	1.821431
S1	P3	2.075157
S2	P3	1.922897
P3	O4	1.602337
P3	O5	1.595791
O4	C12	1.441541
O5	C13	1.448020
O6	C18	1.441125
O6	C15	1.317365
O7	C11	1.211417
O8	C15	1.208794
N9	C15	1.384870
N9	C11	1.387437
N9	C14	1.463292
C10	C11	1.513276
C10	H20	1.088769
C10	H21	1.088547
C12	H23	1.088433
C12	C16	1.508486
C12	H22	1.091319
C13	H25	1.091341
C13	H24	1.088824
C13	C17	1.506274
C14	H27	1.087616
C14	H28	1.083271
C14	H26	1.087777
C16	H31	1.090281
C16	H29	1.089839
C16	H30	1.090458
C17	H34	1.089491
C17	H32	1.090236
C17	H33	1.090413
C18	H35	1.090135
C18	C19	1.509166
C18	H36	1.087875
C19	H38	1.090198
C19	H37	1.089752
C19	H39	1.088940

Solvation input


CPCM Dielectric	-0.03294037Eh
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	-1961.98575595	Eh
Nuclear Repulsion	2175.59852223	Eh
Electronic Energy	-4137.58427818	Eh
One Electron Energy	-7029.46367087	Eh
Two Electron Energy	2891.87939269	Eh
Potential Energy	-3918.34730084	Eh
Kinetic Energy	1956.36154489	Eh
Virial Ratio	2.00287483
Dispersion correction	-0.021691114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88449	-1.62024	0.26425
y	-6.19122	5.60513	-0.58609
z	-1.32282	0.64265	-0.68017
μ [Debye]			2.37894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98575595	Eh
Final Single Point Energy	-1962.00744706
CPCM Dielectric	-0.03294037	Eh
Nuclear Repulsion	2175.59852223	Eh
Dispersion correction	-0.021691114	Eh

Report data

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