Mecarbam_CONF513_water

Title:	Mecarbam_CONF513_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382293
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_CONF513_water
S	0.143118	0.951996	-1.174593
S	-2.718386	1.645591	0.563799
P	-1.558711	0.290752	-0.166103
O	-2.168494	-0.680819	-1.279741
O	-0.941631	-0.747931	0.880851
O	3.680877	-0.995175	-0.034699
O	0.915904	1.560797	2.397035
O	3.135077	0.999578	-0.886726
N	2.277103	0.286044	1.124268
C	0.815634	2.060666	0.100330
C	1.354197	1.307367	1.295642
C	-3.114411	-0.209166	-2.266938
C	-1.619781	-1.097361	2.108832
C	2.439326	-0.690623	2.203128
C	3.041141	0.156908	-0.026143
C	-4.520283	-0.583351	-1.875735
C	-2.848376	-1.938229	1.868034
C	4.523722	-1.292754	-1.165612
C	3.727509	-1.796894	-2.345155
H	0.025509	2.721714	0.454537
H	1.570682	2.675976	-0.382295
H	-2.823268	-0.685394	-3.201761
H	-3.019107	0.870097	-2.402448
H	-1.865491	-0.184823	2.654321
H	-0.874923	-1.644869	2.683405
H	2.176520	-1.688326	1.860304
H	1.780989	-0.428250	3.021640
H	3.459900	-0.693033	2.578799
H	-5.203746	-0.284880	-2.670934
H	-4.827457	-0.078217	-0.960513
H	-4.621462	-1.659177	-1.734485
H	-3.255070	-2.250317	2.830298
H	-2.615150	-2.836377	1.296458
H	-3.629359	-1.383595	1.346601
H	5.198513	-2.063188	-0.798524
H	5.122142	-0.419153	-1.424839
H	3.147401	-2.681750	-2.084310
H	3.052050	-1.041731	-2.745297
H	4.419789	-2.076230	-3.139757

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	1.818476
S1	P3	2.085789
S2	P3	1.926964
P3	O4	1.598742
P3	O5	1.598675
O4	C12	1.446296
O5	C13	1.445658
O6	C18	1.441494
O6	C15	1.317813
O7	C11	1.212186
O8	C15	1.208106
N9	C14	1.464286
N9	C11	1.387164
N9	C15	1.387038
C10	C11	1.512045
C10	H21	1.087028
C10	H20	1.089378
C12	H23	1.091904
C12	C16	1.506496
C12	H22	1.088784
C13	H25	1.088445
C13	C17	1.508141
C13	H24	1.091172
C14	H27	1.082686
C14	H28	1.087523
C14	H26	1.087201
C16	H30	1.089563
C16	H29	1.090206
C16	H31	1.089766
C17	H34	1.090617
C17	H32	1.090299
C17	H33	1.089846
C18	H35	1.087964
C18	C19	1.509779
C18	H36	1.090176
C19	H39	1.090263
C19	H38	1.089325
C19	H37	1.089741

Solvation input


CPCM Dielectric	-0.03237237Eh
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	-1961.98547825	Eh
Nuclear Repulsion	2158.59302398	Eh
Electronic Energy	-4120.57850223	Eh
One Electron Energy	-6995.73206974	Eh
Two Electron Energy	2875.15356751	Eh
Potential Energy	-3918.35396220	Eh
Kinetic Energy	1956.36848395	Eh
Virial Ratio	2.00287113
Dispersion correction	-0.020917440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02933	2.94798	0.91865
y	-17.00227	14.65726	-2.34501
z	-2.68237	1.93491	-0.74746
μ [Debye]			6.67757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98547825	Eh
Final Single Point Energy	-1962.00639569
CPCM Dielectric	-0.03237237	Eh
Nuclear Repulsion	2158.59302398	Eh
Dispersion correction	-0.020917440	Eh

Report data

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