Mecarbam_CONF827_water

Title:	Mecarbam_CONF827_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382270
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_CONF827_water
S	0.542672	-1.119376	0.520707
S	-2.326661	-0.129076	2.105266
P	-1.430449	-0.445013	0.429696
O	-1.278207	0.818073	-0.536869
O	-2.058819	-1.547841	-0.540247
O	3.335915	-0.024297	-0.052964
O	0.747215	2.444845	1.554741
O	3.073934	0.979248	-2.034813
N	1.889324	1.700819	-0.240705
C	1.220956	0.145304	1.635778
C	1.292485	1.516305	0.997300
C	-2.266188	1.871211	-0.598882
C	-2.677992	-2.763458	-0.063414
C	1.517044	2.880680	-1.021928
C	2.788546	0.849464	-0.867577
C	-3.556883	1.415154	-1.231732
C	-3.998221	-2.947892	-0.763823
C	4.274125	-0.976427	-0.597738
C	3.598680	-2.112807	-1.324845
H	2.188595	-0.214053	1.977647
H	0.578488	0.229449	2.511551
H	-1.794002	2.650036	-1.194336
H	-2.432927	2.265610	0.404522
H	-2.818523	-2.713733	1.017740
H	-1.993144	-3.583671	-0.278782
H	0.805589	3.475621	-0.463923
H	1.058523	2.584349	-1.962236
H	2.388842	3.498122	-1.227620
H	-4.082415	0.684927	-0.615794
H	-3.389394	0.986588	-2.219405
H	-4.213337	2.277659	-1.349065
H	-4.449370	-3.883536	-0.433776
H	-3.877327	-2.999035	-1.845628
H	-4.689261	-2.139232	-0.525922
H	4.807220	-1.344624	0.275452
H	4.991137	-0.459366	-1.234615
H	2.916937	-2.657647	-0.673805
H	3.051055	-1.781219	-2.204875
H	4.366873	-2.811713	-1.657151

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	2.087164
S1	C10	1.817379
S2	P3	1.926278
P3	O4	1.597752
P3	O5	1.597457
O4	C12	1.445355
O5	C13	1.445154
O6	C18	1.443457
O6	C15	1.314026
O7	C11	1.212537
O8	C15	1.208607
N9	C15	1.387939
N9	C11	1.386693
N9	C14	1.463207
C10	H21	1.089414
C10	C11	1.514072
C10	H20	1.087353
C12	H23	1.090950
C12	H22	1.088161
C12	C16	1.508105
C13	H25	1.090023
C13	H24	1.091382
C13	C17	1.505853
C14	H28	1.087923
C14	H27	1.087305
C14	H26	1.082355
C16	H29	1.090319
C16	H30	1.089596
C16	H31	1.090236
C17	H32	1.089906
C17	H33	1.089740
C17	H34	1.089984
C18	H35	1.087299
C18	C19	1.508731
C18	H36	1.089528
C19	H37	1.088796
C19	H39	1.090421
C19	H38	1.088254

Solvation input


CPCM Dielectric	-0.03536443Eh
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	-1961.98414445	Eh
Nuclear Repulsion	2171.59970397	Eh
Electronic Energy	-4133.58384841	Eh
One Electron Energy	-7021.18210378	Eh
Two Electron Energy	2887.59825537	Eh
Potential Energy	-3918.35658274	Eh
Kinetic Energy	1956.37243829	Eh
Virial Ratio	2.00286842
Dispersion correction	-0.021628289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.09630	5.58598	0.48968
y	-5.37261	3.89105	-1.48157
z	-12.03147	11.33742	-0.69405
μ [Debye]			4.34085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98414445	Eh
Final Single Point Energy	-1962.00577274
CPCM Dielectric	-0.03536443	Eh
Nuclear Repulsion	2171.59970397	Eh
Dispersion correction	-0.021628289	Eh

Report data

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