Mecarbam_CONF1004_water

Title:	Mecarbam_CONF1004_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382332
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_CONF1004_water
S	0.535416	-1.114130	0.280716
S	-2.324619	-0.388748	2.007319
P	-1.463926	-0.507838	0.288512
O	-1.405259	0.839048	-0.566999
O	-2.059378	-1.546577	-0.767682
O	3.235456	-0.061188	-0.327292
O	0.676275	2.354615	1.558676
O	2.724347	1.035799	-2.204344
N	1.960112	1.792358	-0.193100
C	1.209938	0.063246	1.491387
C	1.278412	1.481088	0.967831
C	-2.366130	1.905037	-0.396586
C	-2.566185	-2.842995	-0.377839
C	1.717926	3.124563	-0.747880
C	2.646972	0.894443	-1.008414
C	-3.725693	1.542004	-0.938210
C	-4.044315	-2.912716	-0.656734
C	3.831835	-1.146895	-1.067129
C	4.244262	-2.202733	-0.075904
H	2.182362	-0.317532	1.796620
H	0.570235	0.070738	2.373098
H	-1.938370	2.746682	-0.938115
H	-2.419691	2.174715	0.659244
H	-2.361331	-3.033098	0.677370
H	-2.013536	-3.577423	-0.962260
H	1.842798	3.874256	0.026932
H	0.714426	3.203650	-1.164922
H	2.440674	3.331328	-1.528206
H	-4.184509	0.727112	-0.376956
H	-3.676903	1.259446	-1.989532
H	-4.382237	2.408469	-0.853597
H	-4.408512	-3.910913	-0.413347
H	-4.262517	-2.724683	-1.707590
H	-4.596966	-2.195643	-0.049862
H	4.692010	-0.768921	-1.621157
H	3.107411	-1.541088	-1.781467
H	4.715762	-3.023491	-0.615732
H	4.965937	-1.822162	0.646527
H	3.389030	-2.610405	0.464241

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	2.089263
S1	C10	1.818493
S2	P3	1.925947
P3	O4	1.596697
P3	O5	1.596586
O4	C12	1.445215
O5	C13	1.445521
O6	C18	1.442840
O6	C15	1.312810
O7	C11	1.214379
O8	C15	1.206738
N9	C14	1.463286
N9	C11	1.381798
N9	C15	1.393831
C10	H21	1.089353
C10	C11	1.512969
C10	H20	1.088011
C12	H23	1.091042
C12	H22	1.088393
C12	C16	1.507833
C13	H24	1.091591
C13	C17	1.505826
C13	H25	1.089198
C14	H26	1.085342
C14	H28	1.083524
C14	H27	1.089583
C16	H30	1.089724
C16	H31	1.090399
C16	H29	1.090673
C17	H32	1.090080
C17	H33	1.089618
C17	H34	1.089913
C18	H35	1.090739
C18	H36	1.091081
C18	C19	1.505794
C19	H38	1.089750
C19	H39	1.090585
C19	H37	1.089665

Solvation input


CPCM Dielectric	-0.03610565Eh
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	-1961.98578257	Eh
Nuclear Repulsion	2167.66945510	Eh
Electronic Energy	-4129.65523767	Eh
One Electron Energy	-7013.30876464	Eh
Two Electron Energy	2883.65352696	Eh
Potential Energy	-3918.35184744	Eh
Kinetic Energy	1956.36606487	Eh
Virial Ratio	2.00287253
Dispersion correction	-0.021261117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67239	4.43579	0.76340
y	-4.62369	3.21916	-1.40453
z	-7.34467	6.71279	-0.63189
μ [Debye]			4.36921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98578257	Eh
Final Single Point Energy	-1962.00704369
CPCM Dielectric	-0.03610565	Eh
Nuclear Repulsion	2167.6694551	Eh
Dispersion correction	-0.021261117	Eh

Report data

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