Mecarbam_CONF66_gas

Title:	Mecarbam_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382492
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_CONF66_gas
S	-1.246469	-0.239781	-1.761197
S	-0.602156	-1.632758	1.260611
P	-1.879674	-0.678258	0.194758
O	-2.366709	0.668311	0.880397
O	-3.278363	-1.391978	-0.141532
O	4.263626	0.687015	0.312325
O	0.060956	2.015771	-0.468122
O	3.193493	-0.368664	-1.343681
N	2.147542	1.251858	-0.087884
C	0.533849	-0.084736	-1.476312
C	0.875109	1.151246	-0.659790
C	-3.191597	1.646950	0.237282
C	-3.316912	-2.763317	-0.557115
C	2.363219	2.306640	0.900997
C	3.207097	0.436545	-0.450274
C	-3.114397	2.922990	1.038612
C	-3.710346	-3.660864	0.593193
C	5.447317	-0.081342	0.071930
C	5.383404	-1.448644	0.716511
H	0.992072	-0.033072	-2.464027
H	0.890567	-0.997325	-1.004876
H	-4.217249	1.273499	0.189136
H	-2.838684	1.817070	-0.782234
H	-2.351303	-3.067225	-0.970772
H	-4.047994	-2.813025	-1.364579
H	2.700561	1.882609	1.843365
H	1.425034	2.821190	1.065576
H	3.098421	3.029431	0.552495
H	-3.749519	3.680370	0.578769
H	-2.094654	3.303008	1.061000
H	-3.456388	2.774393	2.062429
H	-2.961801	-3.631717	1.383379
H	-3.795718	-4.690070	0.243066
H	-4.672156	-3.367365	1.012785
H	6.246806	0.514254	0.510494
H	5.632771	-0.161189	-1.000064
H	4.621121	-2.076429	0.259467
H	6.343948	-1.949556	0.593583
H	5.182489	-1.374686	1.784780

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	2.102135
S1	C10	1.809622
S2	P3	1.918115
P3	O4	1.587625
P3	O5	1.605870
O4	C12	1.432401
O5	C13	1.433445
O6	C15	1.326856
O6	C18	1.431533
O7	C11	1.202907
O8	C15	1.202798
N9	C15	1.385178
N9	C11	1.398673
N9	C14	1.461837
C10	H20	1.090054
C10	H21	1.087345
C10	C11	1.520138
C12	H23	1.092200
C12	H22	1.092587
C12	C16	1.508764
C13	H25	1.090390
C13	H24	1.093560
C13	C17	1.511155
C14	H26	1.087042
C14	H27	1.082608
C14	H28	1.088303
C16	H29	1.090165
C16	H31	1.089606
C16	H30	1.088481
C17	H33	1.090478
C17	H32	1.088836
C17	H34	1.089623
C18	C19	1.512972
C18	H36	1.090844
C18	H35	1.089154
C19	H38	1.090261
C19	H39	1.089511
C19	H37	1.088154

Total SCF energy

	Value	Units
Total Energy	-1961.97501782	Eh
Nuclear Repulsion	2100.32149599	Eh
Electronic Energy	-4062.29651381	Eh
One Electron Energy	-6878.61924957	Eh
Two Electron Energy	2816.32273576	Eh
Potential Energy	-3918.38538669	Eh
Kinetic Energy	1956.41036887	Eh
Virial Ratio	2.00284432
Dispersion correction	-0.018867394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.57654	-3.85156	0.72499
y	-0.24491	0.50408	0.25917
z	5.73628	-5.94163	-0.20535
μ [Debye]			2.02539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97501782	Eh
Final Single Point Energy	-1961.99388521
Nuclear Repulsion	2100.32149599	Eh
Dispersion correction	-0.018867394	Eh

Report data

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