Mecarbam_CONF1031_water

Title:	Mecarbam_CONF1031_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382327
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_CONF1031_water
S	0.069430	1.119661	0.836208
S	-2.025069	-0.735087	2.589550
P	-1.626630	-0.082340	0.825612
O	-2.803000	0.718263	0.087016
O	-1.233703	-1.146555	-0.299996
O	3.626404	-0.615474	-0.430018
O	-0.016854	0.339527	-2.858389
O	2.812728	1.465359	-0.308845
N	1.775767	-0.146751	-1.574600
C	0.141347	1.646010	-0.908060
C	0.630733	0.580564	-1.862924
C	-3.740284	1.548137	0.802566
C	-2.134529	-2.219713	-0.661074
C	1.984189	-1.424669	-2.257203
C	2.752887	0.328454	-0.714218
C	-3.114536	2.804582	1.356700
C	-1.496259	-3.011041	-1.771818
C	4.731045	-0.280399	0.433327
C	4.336303	-0.287938	1.890243
H	0.773716	2.531336	-0.933196
H	-0.848203	1.952609	-1.241195
H	-4.203629	0.959796	1.596546
H	-4.508211	1.788743	0.069736
H	-3.090710	-1.802551	-0.981022
H	-2.308627	-2.844396	0.216871
H	1.160077	-1.605529	-2.935740
H	2.021930	-2.240745	-1.539764
H	2.902295	-1.410832	-2.840324
H	-2.404241	2.594376	2.155927
H	-3.903555	3.429845	1.775712
H	-2.608564	3.380628	0.581798
H	-0.544786	-3.442872	-1.461722
H	-1.333984	-2.398846	-2.658673
H	-2.160774	-3.829355	-2.048735
H	5.159446	0.676355	0.134198
H	5.468171	-1.054555	0.231324
H	5.228513	-0.121053	2.494230
H	3.620477	0.495753	2.133709
H	3.913749	-1.249445	2.181600

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	1.823372
S1	P3	2.078831
S2	P3	1.922579
P3	O4	1.603227
P3	O5	1.598105
O4	C12	1.441945
O5	C13	1.446905
O6	C18	1.441482
O6	C15	1.317119
O7	C11	1.211783
O8	C15	1.208495
N9	C15	1.385944
N9	C11	1.386802
N9	C14	1.463715
C10	H20	1.088267
C10	C11	1.512098
C10	H21	1.088205
C12	C16	1.509066
C12	H22	1.091438
C12	H23	1.088413
C13	H24	1.091180
C13	H25	1.091479
C13	C17	1.505769
C14	H27	1.087255
C14	H26	1.082720
C14	H28	1.087722
C16	H29	1.089711
C16	H30	1.090448
C16	H31	1.090096
C17	H33	1.089783
C17	H34	1.089909
C17	H32	1.089926
C18	H36	1.087878
C18	C19	1.509464
C18	H35	1.090130
C19	H39	1.089925
C19	H38	1.088969
C19	H37	1.090270

Solvation input


CPCM Dielectric	-0.03276772Eh
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	-1961.98780815	Eh
Nuclear Repulsion	2158.64864862	Eh
Electronic Energy	-4120.63645678	Eh
One Electron Energy	-6995.65075664	Eh
Two Electron Energy	2875.01429986	Eh
Potential Energy	-3918.34348086	Eh
Kinetic Energy	1956.35567271	Eh
Virial Ratio	2.00287889
Dispersion correction	-0.021241651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66533	-3.05333	0.61200
y	-4.50415	4.06280	-0.44134
z	-4.04942	3.26454	-0.78487
μ [Debye]			2.76736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98780815	Eh
Final Single Point Energy	-1962.00904981
CPCM Dielectric	-0.03276772	Eh
Nuclear Repulsion	2158.64864862	Eh
Dispersion correction	-0.021241651	Eh

Report data

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