Mecarbam_CONF722_gas

Title:	Mecarbam_CONF722_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382485
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_CONF722_gas
S	0.162263	-1.356572	0.422565
S	-2.739385	-0.166044	1.763330
P	-1.696634	-0.439919	0.172244
O	-1.335115	0.864213	-0.680708
O	-2.320000	-1.397988	-0.952084
O	3.770107	0.554032	-1.006747
O	0.616333	1.989080	1.836502
O	3.152591	-0.875866	0.592265
N	2.142507	1.182846	0.377279
C	0.771158	-0.362574	1.820089
C	1.177268	1.027179	1.378576
C	-2.120352	2.062603	-0.592253
C	-2.980082	-2.617050	-0.578678
C	2.228218	2.480929	-0.285080
C	3.031495	0.180439	0.030378
C	-3.451684	1.932802	-1.296453
C	-4.481264	-2.444624	-0.593535
C	4.755263	-0.378258	-1.462412
C	5.468010	0.246989	-2.636704
H	1.586362	-0.927140	2.263075
H	-0.026652	-0.251087	2.553975
H	-1.503588	2.830289	-1.058396
H	-2.256578	2.330550	0.457196
H	-2.643125	-2.954470	0.405877
H	-2.661050	-3.362917	-1.307319
H	1.462274	3.126351	0.127142
H	2.063925	2.375298	-1.355013
H	3.196588	2.949060	-0.119001
H	-4.098040	1.213043	-0.794695
H	-3.327400	1.625549	-2.334257
H	-3.962685	2.895822	-1.286732
H	-4.799388	-1.729929	0.163795
H	-4.961560	-3.400027	-0.379354
H	-4.830205	-2.103457	-1.568116
H	4.271971	-1.314575	-1.747828
H	5.453575	-0.602629	-0.653375
H	6.228650	-0.441106	-3.004680
H	4.782716	0.456330	-3.457430
H	5.964969	1.175339	-2.356842

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	1.819851
S1	P3	2.087681
S2	P3	1.921950
P3	O5	1.603307
P3	O4	1.599682
O4	C12	1.435465
O5	C13	1.435706
O6	C18	1.430849
O6	C15	1.326932
O7	C11	1.203992
O8	C15	1.202565
N9	C11	1.399469
N9	C14	1.459824
N9	C15	1.384001
C10	H20	1.086061
C10	C11	1.513695
C10	H21	1.089733
C12	H23	1.091648
C12	H22	1.089509
C12	C16	1.511685
C13	H24	1.093957
C13	H25	1.090420
C13	C17	1.511125
C14	H28	1.088333
C14	H27	1.087615
C14	H26	1.083128
C16	H29	1.089766
C16	H30	1.089444
C16	H31	1.090240
C17	H34	1.089937
C17	H32	1.088825
C17	H33	1.090574
C18	H36	1.092027
C18	C19	1.509273
C18	H35	1.091661
C19	H38	1.089515
C19	H37	1.089704
C19	H39	1.089553

Total SCF energy

	Value	Units
Total Energy	-1961.97349386	Eh
Nuclear Repulsion	2127.36933423	Eh
Electronic Energy	-4089.34282810	Eh
One Electron Energy	-6932.39473196	Eh
Two Electron Energy	2843.05190386	Eh
Potential Energy	-3918.39757616	Eh
Kinetic Energy	1956.42408230	Eh
Virial Ratio	2.00283651
Dispersion correction	-0.019618553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.07512	-0.22772	0.84739
y	4.01528	-3.96938	0.04590
z	-15.31854	13.79212	-1.52642
μ [Debye]			4.43917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97349386	Eh
Final Single Point Energy	-1961.99311242
Nuclear Repulsion	2127.36933423	Eh
Dispersion correction	-0.019618553	Eh

Report data

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