Mecarbam_CONF596_gas

Title:	Mecarbam_CONF596_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382498
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_CONF596_gas
S	0.269382	-1.138846	0.732730
S	-2.763186	-0.004960	1.849756
P	-1.638216	-0.391532	0.340869
O	-1.318927	0.831099	-0.639948
O	-2.172339	-1.501809	-0.686430
O	3.631965	0.638055	-1.215041
O	0.564537	2.455663	1.498935
O	3.188926	-0.476903	0.672328
N	2.066422	1.459817	0.135004
C	0.827507	0.146776	1.894469
C	1.149322	1.449257	1.190640
C	-2.178655	1.976720	-0.728268
C	-2.778763	-2.717941	-0.231454
C	2.060386	2.615564	-0.756506
C	2.981570	0.442810	-0.075030
C	-3.457227	1.674178	-1.476096
C	-3.887364	-3.095537	-1.184093
C	4.597856	-0.345512	-1.599589
C	3.952331	-1.554917	-2.239131
H	1.680246	-0.269511	2.423735
H	0.031812	0.353867	2.609943
H	-1.585381	2.726667	-1.250133
H	-2.388887	2.352519	0.274780
H	-3.171777	-2.586514	0.780038
H	-2.009935	-3.493642	-0.195127
H	3.024398	3.120364	-0.757147
H	1.310614	3.314121	-0.405413
H	1.816091	2.313725	-1.772793
H	-3.254141	1.252694	-2.459953
H	-4.026703	2.594011	-1.612254
H	-4.084985	0.977629	-0.920656
H	-4.334378	-4.038432	-0.868591
H	-3.517542	-3.222029	-2.200962
H	-4.670648	-2.338197	-1.191960
H	5.206019	-0.632529	-0.740697
H	5.239694	0.171830	-2.311800
H	3.328262	-2.099685	-1.532967
H	3.343312	-1.271228	-3.097062
H	4.728893	-2.234296	-2.591990

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	1.820430
S1	P3	2.085896
S2	P3	1.921389
P3	O5	1.604165
P3	O4	1.599617
O4	C12	1.435054
O5	C13	1.433084
O6	C15	1.326936
O6	C18	1.431163
O7	C11	1.204106
O8	C15	1.203085
N9	C15	1.384165
N9	C11	1.398410
N9	C14	1.459650
C10	H20	1.086546
C10	C11	1.515057
C10	H21	1.089918
C12	H23	1.091571
C12	H22	1.089375
C12	C16	1.511795
C13	H25	1.092762
C13	H24	1.093092
C13	C17	1.509668
C14	H27	1.083239
C14	H26	1.088183
C14	H28	1.087946
C16	H31	1.089851
C16	H29	1.089434
C16	H30	1.090383
C17	H33	1.089399
C17	H34	1.089569
C17	H32	1.090144
C18	H36	1.089423
C18	C19	1.512738
C18	H35	1.090842
C19	H37	1.088532
C19	H38	1.089692
C19	H39	1.090465

Total SCF energy

	Value	Units
Total Energy	-1961.97360503	Eh
Nuclear Repulsion	2143.36154232	Eh
Electronic Energy	-4105.33514734	Eh
One Electron Energy	-6964.32818313	Eh
Two Electron Energy	2858.99303579	Eh
Potential Energy	-3918.38993049	Eh
Kinetic Energy	1956.41632546	Eh
Virial Ratio	2.00284054
Dispersion correction	-0.020019487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33010	2.06744	0.73734
y	-2.77531	2.48182	-0.29349
z	-17.58350	15.94439	-1.63911
μ [Debye]			4.62892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97360503	Eh
Final Single Point Energy	-1961.99362451
Nuclear Repulsion	2143.36154232	Eh
Dispersion correction	-0.020019487	Eh

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