Mecarbam_CONF591_gas

Title:	Mecarbam_CONF591_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382499
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_CONF591_gas
S	0.300435	-1.170632	0.648842
S	-2.827862	-0.209786	1.660042
P	-1.613350	-0.479949	0.194253
O	-1.303423	0.798467	-0.716247
O	-2.031760	-1.576246	-0.898272
O	3.684308	0.688373	-1.139500
O	0.483161	2.415352	1.480324
O	3.190710	-0.461396	0.714114
N	2.062213	1.469444	0.168594
C	0.775985	0.106678	1.854227
C	1.101902	1.425572	1.184136
C	-2.193002	1.924693	-0.766240
C	-2.647932	-2.810598	-0.502770
C	2.072692	2.639328	-0.704231
C	2.997285	0.467191	-0.025988
C	-3.441389	1.632379	-1.566984
C	-4.130645	-2.780020	-0.788769
C	4.667742	-0.283442	-1.510022
C	4.049059	-1.481529	-2.195552
H	1.612759	-0.299852	2.415659
H	-0.054531	0.285518	2.537116
H	-1.606257	2.718727	-1.226356
H	-2.442086	2.236670	0.249561
H	-2.468000	-3.011655	0.556708
H	-2.149747	-3.592374	-1.076921
H	1.306042	3.325253	-0.365267
H	1.862787	2.352281	-1.732397
H	3.031634	3.152035	-0.666544
H	-3.200642	1.283666	-2.570554
H	-4.036149	2.541822	-1.658000
H	-4.060938	0.882125	-1.075833
H	-4.569966	-3.750551	-0.556128
H	-4.326754	-2.565026	-1.838912
H	-4.628456	-2.028769	-0.176816
H	5.246882	-0.585999	-0.636672
H	5.331564	0.250300	-2.188996
H	3.474830	-1.183436	-3.072327
H	4.839373	-2.155093	-2.528270
H	3.397554	-2.038116	-1.524376

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	1.819511
S1	P3	2.084770
S2	P3	1.922645
P3	O5	1.603292
P3	O4	1.599816
O4	C12	1.436048
O5	C13	1.435171
O6	C15	1.326963
O6	C18	1.431382
O7	C11	1.204256
O8	C15	1.203095
N9	C15	1.384461
N9	C11	1.398373
N9	C14	1.459644
C10	H20	1.086583
C10	C11	1.514835
C10	H21	1.089990
C12	H23	1.091432
C12	H22	1.089250
C12	C16	1.511658
C13	H24	1.093295
C13	H25	1.090418
C13	C17	1.510354
C14	H26	1.083117
C14	H28	1.088053
C14	H27	1.087925
C16	H31	1.089932
C16	H29	1.089363
C16	H30	1.090463
C17	H32	1.090438
C17	H33	1.089716
C17	H34	1.089349
C18	H36	1.089287
C18	H35	1.090726
C18	C19	1.512657
C19	H38	1.090406
C19	H37	1.089648
C19	H39	1.088451

Total SCF energy

	Value	Units
Total Energy	-1961.97326785	Eh
Nuclear Repulsion	2149.00481892	Eh
Electronic Energy	-4110.97808678	Eh
One Electron Energy	-6975.62367903	Eh
Two Electron Energy	2864.64559226	Eh
Potential Energy	-3918.39287099	Eh
Kinetic Energy	1956.41960314	Eh
Virial Ratio	2.00283869
Dispersion correction	-0.020390680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52437	2.31408	0.78971
y	-1.49874	1.29392	-0.20482
z	-16.09851	14.53610	-1.56242
μ [Debye]			4.48016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97326785	Eh
Final Single Point Energy	-1961.99365853
Nuclear Repulsion	2149.00481892	Eh
Dispersion correction	-0.020390680	Eh

Report data

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