Mecarbam_CONF725_gas

Title:	Mecarbam_CONF725_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382484
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_CONF725_gas
S	0.343272	-1.073326	0.203167
S	-2.640248	-0.379019	1.742410
P	-1.665528	-0.517630	0.091580
O	-1.576711	0.807043	-0.799102
O	-2.200975	-1.606041	-0.958668
O	3.216359	-0.060203	0.041342
O	0.580289	2.441900	1.441511
O	3.242118	1.005190	-1.924820
N	1.849950	1.708216	-0.259197
C	0.905710	0.110335	1.463436
C	1.123241	1.506344	0.911537
C	-2.727020	1.660336	-0.953693
C	-2.908579	-2.783299	-0.547695
C	1.603208	2.977933	-0.934323
C	2.802512	0.866418	-0.816578
C	-2.642883	2.860923	-0.042991
C	-2.002801	-3.819438	0.079605
C	4.174595	-1.014814	-0.434981
C	3.542916	-2.125745	-1.244546
H	1.803627	-0.309637	1.909616
H	0.147778	0.188726	2.243381
H	-3.647475	1.101900	-0.766162
H	-2.729217	1.955136	-2.003095
H	-3.364282	-3.165950	-1.460322
H	-3.708348	-2.505052	0.142219
H	1.981009	3.812204	-0.346181
H	0.535379	3.114839	-1.087905
H	2.095791	2.965369	-1.898742
H	-1.728720	3.429194	-0.210240
H	-2.670952	2.563112	1.003428
H	-3.490344	3.519357	-0.235686
H	-1.176097	-4.082191	-0.579851
H	-2.575893	-4.725663	0.278566
H	-1.593499	-3.472348	1.028044
H	4.630123	-1.410158	0.472322
H	4.949883	-0.505288	-1.007818
H	3.085033	-1.750416	-2.157548
H	4.315705	-2.840951	-1.528488
H	2.787360	-2.661481	-0.671101

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	1.818150
S1	P3	2.087230
S2	P3	1.922116
P3	O5	1.604482
P3	O4	1.598737
O4	C12	1.440562
O5	C13	1.433715
O6	C18	1.434009
O6	C15	1.328880
O7	C11	1.204547
O8	C15	1.200296
N9	C15	1.388046
N9	C11	1.392651
N9	C14	1.459061
C10	C11	1.516823
C10	H20	1.087064
C10	H21	1.090376
C12	H23	1.090026
C12	H22	1.092820
C12	C16	1.509260
C13	C17	1.512456
C13	H24	1.089484
C13	H25	1.092261
C14	H28	1.083005
C14	H27	1.087469
C14	H26	1.088418
C16	H31	1.090347
C16	H29	1.089311
C16	H30	1.088335
C17	H33	1.090534
C17	H34	1.089741
C17	H32	1.089661
C18	H35	1.089496
C18	C19	1.512806
C18	H36	1.090335
C19	H39	1.089365
C19	H38	1.090571
C19	H37	1.088164

Total SCF energy

	Value	Units
Total Energy	-1961.96987084	Eh
Nuclear Repulsion	2175.06402874	Eh
Electronic Energy	-4137.03389958	Eh
One Electron Energy	-7027.37403365	Eh
Two Electron Energy	2890.34013407	Eh
Potential Energy	-3918.38654534	Eh
Kinetic Energy	1956.41667450	Eh
Virial Ratio	2.00283845
Dispersion correction	-0.021627898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33636	-1.06010	0.27626
y	-3.97442	3.01744	-0.95699
z	-6.03520	5.56440	-0.47080
μ [Debye]			2.80035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.96987084	Eh
Final Single Point Energy	-1961.99149874
Nuclear Repulsion	2175.06402874	Eh
Dispersion correction	-0.021627898	Eh

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