Mecarbam_CONF848_gas

Title:	Mecarbam_CONF848_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382473
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_CONF848_gas
S	-0.017268	-1.315413	0.447556
S	-3.073674	-0.076801	1.406287
P	-1.868632	-0.490880	-0.034424
O	-1.431487	0.729671	-0.973272
O	-2.392135	-1.567063	-1.104765
O	3.529295	0.455366	-1.038331
O	0.403017	2.170057	1.680145
O	2.916684	-0.798452	0.705801
N	1.930050	1.240742	0.297091
C	0.474646	-0.181956	1.782914
C	0.936309	1.168860	1.278022
C	-2.374591	1.755338	-1.329748
C	-3.327386	-2.594745	-0.759583
C	2.068626	2.491443	-0.442164
C	2.801568	0.196579	0.040021
C	-2.135280	3.010389	-0.525208
C	-2.697524	-3.708977	0.045560
C	4.504467	-0.524168	-1.407981
C	5.199328	-0.027849	-2.652916
H	1.246754	-0.701540	2.344757
H	-0.379127	-0.006561	2.437326
H	-3.399405	1.403557	-1.187722
H	-2.229965	1.931774	-2.396111
H	-3.697743	-2.966445	-1.714667
H	-4.167695	-2.156449	-0.216164
H	1.353691	3.203004	-0.047325
H	1.868257	2.336442	-1.500185
H	3.066131	2.910570	-0.326631
H	-2.293650	2.832150	0.536749
H	-2.828126	3.787365	-0.850374
H	-1.121798	3.384997	-0.662227
H	-2.390352	-3.365296	1.032959
H	-1.827873	-4.127072	-0.460579
H	-3.424490	-4.509650	0.184333
H	4.014251	-1.483183	-1.585972
H	5.214754	-0.665220	-0.590472
H	5.949256	-0.755481	-2.961772
H	4.499704	0.101152	-3.478085
H	5.706367	0.920911	-2.479667

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	1.819309
S1	P3	2.083197
S2	P3	1.923340
P3	O5	1.605570
P3	O4	1.600711
O4	C12	1.438233
O5	C13	1.431773
O6	C15	1.326424
O6	C18	1.430765
O7	C11	1.203536
O8	C15	1.202747
N9	C15	1.384162
N9	C11	1.398182
N9	C14	1.459436
C10	H20	1.087100
C10	C11	1.514184
C10	H21	1.089930
C12	H23	1.090494
C12	H22	1.092779
C12	C16	1.509870
C13	H25	1.092487
C13	H24	1.089730
C13	C17	1.512116
C14	H28	1.088132
C14	H27	1.087925
C14	H26	1.083212
C16	H30	1.090624
C16	H31	1.089152
C16	H29	1.088395
C17	H32	1.089692
C17	H34	1.090328
C17	H33	1.089621
C18	H36	1.092119
C18	C19	1.509645
C18	H35	1.091651
C19	H37	1.089602
C19	H38	1.089504
C19	H39	1.089610

Total SCF energy

	Value	Units
Total Energy	-1961.97315619	Eh
Nuclear Repulsion	2141.05146723	Eh
Electronic Energy	-4103.02462342	Eh
One Electron Energy	-6959.76604727	Eh
Two Electron Energy	2856.74142385	Eh
Potential Energy	-3918.39548905	Eh
Kinetic Energy	1956.42233286	Eh
Virial Ratio	2.00283723
Dispersion correction	-0.020205650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24522	-6.34967	0.89555
y	2.74585	-2.88982	-0.14397
z	-12.50183	10.95317	-1.54867
μ [Debye]			4.56187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97315619	Eh
Final Single Point Energy	-1961.99336184
Nuclear Repulsion	2141.05146723	Eh
Dispersion correction	-0.020205650	Eh

Report data

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