Mecarbam_CONF1019_gas

Title:	Mecarbam_CONF1019_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382568
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_CONF1019_gas
S	0.173432	-1.116210	0.602722
S	-2.804486	-0.196636	2.010169
P	-1.806953	-0.496642	0.396502
O	-1.658576	0.746201	-0.598351
O	-2.362852	-1.637373	-0.586866
O	3.686990	0.703689	-1.178787
O	0.469608	2.447930	1.405549
O	3.091407	-0.502117	0.606292
N	2.021631	1.469685	0.085465
C	0.734559	0.138826	1.796750
C	1.067835	1.445647	1.110235
C	-2.727590	1.679259	-0.811452
C	-2.861601	-2.881969	-0.084256
C	2.067696	2.652869	-0.768651
C	2.947115	0.458064	-0.104719
C	-2.133906	2.985873	-1.277246
C	-3.777664	-3.486565	-1.120569
C	4.714646	-0.241414	-1.496995
C	4.176318	-1.458750	-2.215354
H	1.578636	-0.292599	2.326650
H	-0.065974	0.339200	2.509146
H	-3.287389	1.817834	0.116374
H	-3.407953	1.265454	-1.559746
H	-3.395022	-2.715088	0.854594
H	-2.017730	-3.544695	0.124869
H	1.263886	3.317662	-0.477600
H	1.936144	2.376048	-1.811855
H	3.010233	3.186057	-0.658521
H	-1.477501	3.405782	-0.516048
H	-2.934209	3.701452	-1.467478
H	-1.568323	2.862681	-2.200807
H	-3.257438	-3.668767	-2.060149
H	-4.630715	-2.838302	-1.317386
H	-4.157815	-4.441110	-0.756129
H	5.253713	-0.527195	-0.592684
H	5.398659	0.313556	-2.137762
H	3.636693	-1.179847	-3.119986
H	5.008413	-2.099370	-2.508913
H	3.514629	-2.043032	-1.579142

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	1.820901
S1	P3	2.085262
S2	P3	1.920676
P3	O5	1.605398
P3	O4	1.598877
O4	C12	1.434852
O5	C13	1.431917
O6	C15	1.327166
O6	C18	1.431975
O7	C11	1.204017
O8	C15	1.203455
N9	C15	1.384221
N9	C11	1.400164
N9	C14	1.459986
C10	H20	1.085996
C10	C11	1.513326
C10	H21	1.090188
C12	H22	1.092446
C12	C16	1.508862
C12	H23	1.092736
C13	H25	1.093187
C13	H24	1.092624
C13	C17	1.509521
C14	H26	1.082945
C14	H28	1.088482
C14	H27	1.087295
C16	H31	1.089966
C16	H30	1.090287
C16	H29	1.089318
C17	H32	1.089332
C17	H33	1.089347
C17	H34	1.090178
C18	H36	1.089242
C18	H35	1.090891
C18	C19	1.512529
C19	H38	1.090391
C19	H37	1.089652
C19	H39	1.088110

Total SCF energy

	Value	Units
Total Energy	-1961.97466882	Eh
Nuclear Repulsion	2121.78594551	Eh
Electronic Energy	-4083.76061433	Eh
One Electron Energy	-6921.21641299	Eh
Two Electron Energy	2837.45579866	Eh
Potential Energy	-3918.38920966	Eh
Kinetic Energy	1956.41454084	Eh
Virial Ratio	2.00284200
Dispersion correction	-0.019153770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.63856	-1.78607	0.85249
y	-0.52659	0.28112	-0.24547
z	-17.03729	15.40920	-1.62809
μ [Debye]			4.71273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97466882	Eh
Final Single Point Energy	-1961.99382259
Nuclear Repulsion	2121.78594551	Eh
Dispersion correction	-0.019153770	Eh

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