Mecarbam_CONF201_gas

Title:	Mecarbam_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382547
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_CONF201_gas
S	-1.305598	0.218131	-1.589575
S	-0.963718	-0.869968	1.593597
P	-2.212400	-0.347385	0.223620
O	-3.258855	0.800096	0.565927
O	-3.295508	-1.426430	-0.243768
O	4.231830	0.201256	0.635317
O	0.266096	2.155915	-0.059674
O	3.051543	-0.570066	-1.100748
N	2.223644	1.087782	0.265591
C	0.451228	0.071127	-1.194740
C	0.949016	1.196449	-0.303032
C	-2.875953	2.026200	1.207113
C	-2.894211	-2.772918	-0.515952
C	2.578438	2.039767	1.317088
C	3.164981	0.162113	-0.152722
C	-2.975283	3.182263	0.240945
C	-3.251995	-3.679168	0.639497
C	5.322954	-0.668003	0.313612
C	6.191184	-0.117850	-0.796673
H	0.961062	0.094153	-2.158130
H	0.649241	-0.903340	-0.756547
H	-1.868894	1.945122	1.620817
H	-3.564962	2.151202	2.043197
H	-1.822144	-2.826236	-0.728660
H	-3.419410	-3.065566	-1.425491
H	2.812346	1.519588	2.242782
H	1.732849	2.694103	1.487042
H	3.432306	2.648245	1.025674
H	-2.749387	4.110882	0.765896
H	-3.979454	3.266999	-0.173858
H	-2.262478	3.075646	-0.573882
H	-3.003545	-4.710734	0.389551
H	-4.318011	-3.633819	0.859296
H	-2.700228	-3.404708	1.536880
H	4.950270	-1.662180	0.064161
H	5.887067	-0.741592	1.242251
H	7.059227	-0.764241	-0.927459
H	5.660165	-0.081470	-1.745625
H	6.555450	0.880911	-0.557915

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	2.104703
S1	C10	1.806638
S2	P3	1.925912
P3	O4	1.590269
P3	O5	1.598722
O4	C12	1.435641
O5	C13	1.431137
O6	C15	1.326915
O6	C18	1.431662
O7	C11	1.202571
O8	C15	1.203207
N9	C15	1.384906
N9	C11	1.399935
N9	C14	1.462122
C10	H20	1.090221
C10	H21	1.086650
C10	C11	1.519633
C12	H23	1.090594
C12	H22	1.091738
C12	C16	1.509910
C13	H24	1.094265
C13	H25	1.090293
C13	C17	1.511410
C14	H26	1.087294
C14	H27	1.082618
C14	H28	1.088236
C16	H31	1.087842
C16	H30	1.089771
C16	H29	1.090383
C17	H32	1.090105
C17	H34	1.088610
C17	H33	1.089384
C18	C19	1.513018
C18	H36	1.089040
C18	H35	1.090645
C19	H38	1.088032
C19	H37	1.090149
C19	H39	1.089596

Total SCF energy

	Value	Units
Total Energy	-1961.97442763	Eh
Nuclear Repulsion	2097.85493893	Eh
Electronic Energy	-4059.82936656	Eh
One Electron Energy	-6873.56290171	Eh
Two Electron Energy	2813.73353515	Eh
Potential Energy	-3918.38554248	Eh
Kinetic Energy	1956.41111485	Eh
Virial Ratio	2.00284363
Dispersion correction	-0.019318565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.68601	-10.19656	1.48945
y	-0.18006	0.09390	-0.08616
z	2.63374	-2.52897	0.10477
μ [Debye]			3.80155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97442763	Eh
Final Single Point Energy	-1961.99374619
Nuclear Repulsion	2097.85493893	Eh
Dispersion correction	-0.019318565	Eh

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