Mecarbam_CONF929_gas

Title:	Mecarbam_CONF929_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382463
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_CONF929_gas
S	0.246296	-1.122703	0.182129
S	-2.633618	-0.716344	1.986222
P	-1.758127	-0.554204	0.282848
O	-1.692937	0.913677	-0.347615
O	-2.356737	-1.434751	-0.914951
O	3.062426	-0.327531	-0.104672
O	0.686517	2.311193	1.572839
O	3.126422	0.904406	-1.969475
N	1.920765	1.614604	-0.165917
C	0.908746	-0.030751	1.478444
C	1.179758	1.378994	0.989390
C	-2.796466	1.825563	-0.225457
C	-3.112343	-2.630042	-0.681866
C	1.800323	2.961150	-0.717512
C	2.733184	0.720289	-0.850608
C	-2.295713	3.221440	-0.501038
C	-2.243705	-3.787369	-0.243943
C	3.804109	-1.379368	-0.734585
C	5.291405	-1.103042	-0.736914
H	1.798222	-0.512751	1.876083
H	0.182263	0.044832	2.288358
H	-3.219194	1.756579	0.779134
H	-3.571521	1.537407	-0.940070
H	-3.595961	-2.843151	-1.634587
H	-3.890529	-2.432272	0.058543
H	2.193462	3.697917	-0.020422
H	0.756929	3.194527	-0.918261
H	2.354090	3.012935	-1.646618
H	-1.532502	3.510408	0.220210
H	-3.124009	3.925088	-0.417699
H	-1.883483	3.308311	-1.506168
H	-1.806225	-3.607300	0.737895
H	-1.439643	-3.975551	-0.954855
H	-2.850398	-4.690660	-0.174697
H	3.431344	-1.547070	-1.745496
H	3.576252	-2.264322	-0.140806
H	5.818006	-1.969514	-1.138109
H	5.539727	-0.245131	-1.358477
H	5.663769	-0.926875	0.272151

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	1.819789
S1	P3	2.085916
S2	P3	1.922045
P3	O4	1.598877
P3	O5	1.602629
O4	C12	1.436745
O5	C13	1.433175
O6	C18	1.432915
O6	C15	1.327685
O7	C11	1.205278
O8	C15	1.200166
N9	C14	1.460120
N9	C11	1.392601
N9	C15	1.388750
C10	C11	1.516576
C10	H20	1.087018
C10	H21	1.090620
C12	H22	1.092090
C12	C16	1.508367
C12	H23	1.092893
C13	C17	1.511858
C13	H24	1.089486
C13	H25	1.092196
C14	H26	1.087804
C14	H27	1.087858
C14	H28	1.082856
C16	H31	1.089847
C16	H30	1.090018
C16	H29	1.089125
C17	H32	1.089871
C17	H34	1.090324
C17	H33	1.089644
C18	H36	1.089787
C18	C19	1.512749
C18	H35	1.090421
C19	H38	1.088125
C19	H37	1.090431
C19	H39	1.089909

Total SCF energy

	Value	Units
Total Energy	-1961.97151208	Eh
Nuclear Repulsion	2149.92665961	Eh
Electronic Energy	-4111.89817169	Eh
One Electron Energy	-6977.06476510	Eh
Two Electron Energy	2865.16659341	Eh
Potential Energy	-3918.39154146	Eh
Kinetic Energy	1956.42002938	Eh
Virial Ratio	2.00283757
Dispersion correction	-0.020503131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.34048	-5.02209	0.31839
y	-0.23284	-0.54024	-0.77307
z	-7.10635	6.54056	-0.56579
μ [Debye]			2.56599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97151208	Eh
Final Single Point Energy	-1961.99201521
Nuclear Repulsion	2149.92665961	Eh
Dispersion correction	-0.020503131	Eh

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