Mecarbam_CONF20_gas

Title:	Mecarbam_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382548
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_CONF20_gas
S	-1.266846	-0.020234	-1.396114
S	-0.601099	-1.302241	1.683146
P	-1.913159	-0.469458	0.557599
O	-2.563907	0.835341	1.184990
O	-3.232182	-1.328825	0.228698
O	4.434432	0.576670	0.278154
O	0.205878	2.023223	0.053408
O	3.178021	-0.346598	-1.325513
N	2.313204	1.229366	0.113782
C	0.526325	0.008220	-1.164504
C	0.979626	1.173684	-0.302173
C	-3.084978	1.956267	0.460326
C	-3.137415	-2.703353	-0.149093
C	2.665676	2.230466	1.120038
C	3.304254	0.404409	-0.394210
C	-4.365425	1.651946	-0.284911
C	-4.523160	-3.300645	-0.103026
C	5.563060	-0.214968	-0.109249
C	5.510698	-1.608240	0.478341
H	0.949175	0.072756	-2.166590
H	0.844114	-0.943136	-0.742628
H	-2.319026	2.337011	-0.215069
H	-3.259993	2.712929	1.224241
H	-2.464541	-3.225462	0.535917
H	-2.711759	-2.775390	-1.154339
H	3.038355	1.753211	2.023269
H	1.777258	2.797746	1.366447
H	3.421865	2.915354	0.741763
H	-4.761341	2.579951	-0.699302
H	-5.121859	1.225107	0.372044
H	-4.206601	0.966109	-1.116605
H	-5.200186	-2.794553	-0.790477
H	-4.942878	-3.241030	0.900541
H	-4.478817	-4.351814	-0.387566
H	6.420901	0.333905	0.276919
H	5.643910	-0.249924	-1.196451
H	5.421266	-1.578057	1.563856
H	4.681752	-2.186303	0.074282
H	6.433136	-2.136628	0.235718

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	2.106304
S1	C10	1.808291
S2	P3	1.918824
P3	O4	1.587323
P3	O5	1.608263
O4	C12	1.432874
O5	C13	1.428648
O6	C15	1.326292
O6	C18	1.431982
O7	C11	1.202847
O8	C15	1.203026
N9	C15	1.385926
N9	C11	1.398052
N9	C14	1.462528
C10	H20	1.089561
C10	H21	1.088139
C10	C11	1.519014
C12	H22	1.089866
C12	H23	1.089373
C12	C16	1.512460
C13	C17	1.509692
C13	H25	1.094026
C13	H24	1.092976
C14	H26	1.087423
C14	H27	1.082502
C14	H28	1.088111
C16	H31	1.089639
C16	H29	1.090717
C16	H30	1.089024
C17	H33	1.089433
C17	H32	1.089533
C17	H34	1.089902
C18	C19	1.513014
C18	H36	1.090764
C18	H35	1.089164
C19	H39	1.090391
C19	H37	1.089611
C19	H38	1.088380

Total SCF energy

	Value	Units
Total Energy	-1961.97373032	Eh
Nuclear Repulsion	2092.49062017	Eh
Electronic Energy	-4054.46435049	Eh
One Electron Energy	-6862.92717691	Eh
Two Electron Energy	2808.46282641	Eh
Potential Energy	-3918.37512104	Eh
Kinetic Energy	1956.40139072	Eh
Virial Ratio	2.00284826
Dispersion correction	-0.018678270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77917	-0.88986	0.88931
y	-3.73226	3.90710	0.17483
z	-1.34917	0.81506	-0.53411
μ [Debye]			2.67398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97373032	Eh
Final Single Point Energy	-1961.99240859
Nuclear Repulsion	2092.49062017	Eh
Dispersion correction	-0.018678270	Eh

Report data

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