Mecarbam_CONF1018_gas

Title:	Mecarbam_CONF1018_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382569
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_CONF1018_gas
S	-0.011211	1.238248	-0.656502
S	-2.736974	1.221713	1.401766
P	-1.824843	0.396649	-0.075059
O	-2.576582	0.403907	-1.493323
O	-1.447305	-1.147657	0.094156
O	3.566968	-1.059176	-0.908760
O	0.917889	-0.227811	2.610675
O	2.954593	1.069128	-0.597401
N	2.191216	-0.607095	0.782307
C	0.760892	1.459571	0.974793
C	1.302613	0.163629	1.539149
C	-3.366663	1.531479	-1.897606
C	-2.297299	-2.075473	0.785208
C	2.406453	-1.992160	1.190333
C	2.908814	-0.091362	-0.283355
C	-4.835689	1.273953	-1.658263
C	-1.458104	-2.906180	1.724237
C	4.427103	-0.676312	-1.986797
C	5.758804	-0.151184	-1.496174
H	0.013827	1.829305	1.677144
H	1.530282	2.216244	0.847272
H	-3.158749	1.674890	-2.958083
H	-3.046152	2.434991	-1.372404
H	-2.787455	-2.695909	0.032557
H	-3.070357	-1.539750	1.340888
H	1.786864	-2.194693	2.055224
H	3.445232	-2.167121	1.464260
H	2.130089	-2.675567	0.390442
H	-5.420707	2.116568	-2.028640
H	-5.043061	1.161109	-0.595071
H	-5.170859	0.377736	-2.179426
H	-0.676356	-3.445447	1.189766
H	-2.089315	-3.642026	2.222741
H	-0.994461	-2.282721	2.486815
H	3.927508	0.053266	-2.625146
H	4.561718	-1.592686	-2.559873
H	6.410855	0.034133	-2.350104
H	5.648495	0.786706	-0.954899
H	6.256412	-0.874284	-0.849855

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	2.082217
S1	C10	1.818310
S2	P3	1.921907
P3	O4	1.605191
P3	O5	1.598765
O4	C12	1.434953
O5	C13	1.435578
O6	C18	1.431286
O6	C15	1.327012
O7	C11	1.203913
O8	C15	1.203103
N9	C14	1.459869
N9	C15	1.384400
N9	C11	1.398728
C10	H20	1.090003
C10	H21	1.086635
C10	C11	1.513745
C12	H22	1.090141
C12	C16	1.510511
C12	H23	1.093114
C13	H24	1.091640
C13	C17	1.508674
C13	H25	1.092428
C14	H28	1.087772
C14	H27	1.088443
C14	H26	1.083027
C16	H29	1.090608
C16	H30	1.089089
C16	H31	1.089566
C17	H32	1.089770
C17	H34	1.088665
C17	H33	1.090139
C18	H36	1.089164
C18	C19	1.513241
C18	H35	1.090582
C19	H37	1.090279
C19	H38	1.088478
C19	H39	1.090053

Total SCF energy

	Value	Units
Total Energy	-1961.97318117	Eh
Nuclear Repulsion	2128.71364663	Eh
Electronic Energy	-4090.68682780	Eh
One Electron Energy	-6935.09530829	Eh
Two Electron Energy	2844.40848050	Eh
Potential Energy	-3918.40049645	Eh
Kinetic Energy	1956.42731528	Eh
Virial Ratio	2.00283469
Dispersion correction	-0.019846908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09307	-4.30450	0.78857
y	-11.04680	10.07226	-0.97454
z	-4.95284	3.77008	-1.18276
μ [Debye]			4.38082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97318117	Eh
Final Single Point Energy	-1961.99302808
Nuclear Repulsion	2128.71364663	Eh
Dispersion correction	-0.019846908	Eh

Report data

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