Mecarbam_CONF603_gas

Title:	Mecarbam_CONF603_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382495
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_CONF603_gas
S	0.014748	-1.286332	0.204973
S	-2.959263	-0.586239	1.756314
P	-1.910543	-0.493819	0.147678
O	-1.621568	0.967639	-0.438575
O	-2.496636	-1.273018	-1.126378
O	3.463297	0.650102	-1.300329
O	0.595574	1.966933	1.885746
O	2.948333	-0.853799	0.273519
N	1.993092	1.239184	0.264044
C	0.646698	-0.377228	1.649648
C	1.080680	1.031300	1.303783
C	-2.596350	2.018047	-0.384617
C	-3.370402	-2.400893	-0.995812
C	2.108267	2.587742	-0.283304
C	2.815439	0.236061	-0.218806
C	-1.874543	3.342554	-0.437719
C	-2.637260	-3.654208	-0.573520
C	4.426135	-0.241504	-1.871808
C	5.747675	-0.202145	-1.135528
H	1.457063	-0.975833	2.057034
H	-0.140396	-0.299921	2.400215
H	-3.181239	1.932978	0.534062
H	-3.277168	1.905871	-1.231923
H	-3.817623	-2.523296	-1.981896
H	-4.167741	-2.165764	-0.287268
H	3.123886	2.966377	-0.187700
H	1.446915	3.240915	0.272259
H	1.820396	2.603187	-1.332338
H	-2.603009	4.153410	-0.436987
H	-1.273216	3.434765	-1.342110
H	-1.227285	3.468015	0.428783
H	-1.817379	-3.886612	-1.252551
H	-3.328327	-4.497669	-0.578211
H	-2.235868	-3.561656	0.435515
H	4.544878	0.112301	-2.895009
H	4.025629	-1.255154	-1.907931
H	6.475792	-0.815374	-1.667183
H	6.143171	0.812143	-1.084193
H	5.659243	-0.596198	-0.124747

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	1.820142
S1	P3	2.082812
S2	P3	1.922515
P3	O4	1.600956
P3	O5	1.604330
O4	C12	1.434039
O5	C13	1.432696
O6	C15	1.326967
O6	C18	1.431295
O7	C11	1.203918
O8	C15	1.203262
N9	C15	1.384072
N9	C11	1.398845
N9	C14	1.459953
C10	H20	1.086730
C10	C11	1.513907
C10	H21	1.090341
C12	H22	1.092384
C12	C16	1.509352
C12	H23	1.092714
C13	H24	1.089656
C13	C17	1.512159
C13	H25	1.092277
C14	H26	1.088111
C14	H28	1.087925
C14	H27	1.082900
C16	H29	1.090023
C16	H30	1.089963
C16	H31	1.088811
C17	H33	1.090423
C17	H34	1.089878
C17	H32	1.089633
C18	C19	1.513316
C18	H35	1.089136
C18	H36	1.090503
C19	H39	1.088474
C19	H37	1.090349
C19	H38	1.089877

Total SCF energy

	Value	Units
Total Energy	-1961.97383761	Eh
Nuclear Repulsion	2133.94827290	Eh
Electronic Energy	-4095.92211050	Eh
One Electron Energy	-6945.55823114	Eh
Two Electron Energy	2849.63612064	Eh
Potential Energy	-3918.39478015	Eh
Kinetic Energy	1956.42094254	Eh
Virial Ratio	2.00283829
Dispersion correction	-0.019937942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.75908	-7.88990	0.86919
y	4.45947	-4.28106	0.17840
z	-10.52109	8.95224	-1.56884
μ [Debye]			4.58129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97383761	Eh
Final Single Point Energy	-1961.99377555
Nuclear Repulsion	2133.9482729	Eh
Dispersion correction	-0.019937942	Eh

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