Mecarbam_CONF188_gas

Title:	Mecarbam_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382549
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_CONF188_gas
S	-1.048735	-0.476117	-1.797247
S	-1.067599	-0.610973	1.600351
P	-2.091300	-0.247574	0.008789
O	-2.816304	1.163721	-0.089162
O	-3.365950	-1.183800	-0.259993
O	4.291683	0.423712	0.724527
O	0.261370	1.835588	-0.623614
O	3.302021	-0.804469	-0.861573
N	2.262849	1.039084	0.044676
C	0.662139	-0.431223	-1.215706
C	1.029124	0.910103	-0.603534
C	-2.671875	2.190181	0.899301
C	-3.219588	-2.606466	-0.237362
C	2.476546	2.232657	0.861186
C	3.293670	0.124510	-0.097425
C	-3.712187	2.047431	1.985700
C	-4.591529	-3.228790	-0.328822
C	5.468641	-0.389309	0.662302
C	6.382479	0.010921	-0.475032
H	1.269647	-0.643881	-2.094456
H	0.830140	-1.240569	-0.507684
H	-2.787501	3.127410	0.356600
H	-1.666272	2.170332	1.321078
H	-2.717367	-2.908431	0.685748
H	-2.592042	-2.922251	-1.075848
H	2.681877	1.959193	1.893379
H	1.577746	2.835302	0.830539
H	3.304245	2.827240	0.479753
H	-4.720814	2.042389	1.573678
H	-3.635484	2.884285	2.681004
H	-3.561478	1.128578	2.551942
H	-5.098212	-2.944984	-1.250355
H	-5.216499	-2.935082	0.513439
H	-4.498971	-4.314746	-0.316377
H	5.195943	-1.443032	0.594330
H	5.956292	-0.227510	1.622556
H	7.304720	-0.567915	-0.417374
H	5.929446	-0.184190	-1.445232
H	6.649786	1.065812	-0.417298

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	P3	2.097842
S1	C10	1.807566
S2	P3	1.926939
P3	O4	1.589647
P3	O5	1.604212
O4	C12	1.432319
O5	C13	1.430354
O6	C15	1.327086
O6	C18	1.431819
O7	C11	1.202652
O8	C15	1.202911
N9	C15	1.385363
N9	C11	1.399603
N9	C14	1.461838
C10	H21	1.088375
C10	H20	1.089262
C10	C11	1.519404
C12	H23	1.090654
C12	H22	1.089170
C12	C16	1.510923
C13	H24	1.093408
C13	H25	1.093889
C13	C17	1.509263
C14	H28	1.088166
C14	H26	1.087366
C14	H27	1.082572
C16	H30	1.090713
C16	H29	1.089549
C16	H31	1.089786
C17	H34	1.089964
C17	H32	1.089264
C17	H33	1.089154
C18	C19	1.512882
C18	H36	1.089068
C18	H35	1.090558
C19	H39	1.089762
C19	H37	1.090369
C19	H38	1.088391

Total SCF energy

	Value	Units
Total Energy	-1961.97427453	Eh
Nuclear Repulsion	2087.51378055	Eh
Electronic Energy	-4049.48805508	Eh
One Electron Energy	-6852.98298069	Eh
Two Electron Energy	2803.49492561	Eh
Potential Energy	-3918.38769215	Eh
Kinetic Energy	1956.41341762	Eh
Virial Ratio	2.00284237
Dispersion correction	-0.018365906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37193	-5.09416	1.27777
y	-0.26728	0.29339	0.02611
z	6.98969	-6.55148	0.43821
μ [Debye]			3.43416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97427453	Eh
Final Single Point Energy	-1961.99264043
Nuclear Repulsion	2087.51378055	Eh
Dispersion correction	-0.018365906	Eh

Report data

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