Mecarbam_CONF910_gas

Title:	Mecarbam_CONF910_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382466
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_CONF910_gas
S	0.375845	-1.033665	0.101961
S	-2.436472	-0.759258	2.040408
P	-1.651887	-0.584649	0.295104
O	-1.698737	0.871813	-0.362742
O	-2.254025	-1.522898	-0.856790
O	3.093707	-0.109049	-0.351701
O	0.703274	2.426633	1.477949
O	2.991547	1.131089	-2.205613
N	1.887132	1.795003	-0.319401
C	1.035822	0.098671	1.364000
C	1.211602	1.520784	0.865815
C	-2.843283	1.726457	-0.207641
C	-2.904616	-2.767752	-0.571449
C	1.696479	3.143224	-0.845749
C	2.679989	0.930672	-1.064640
C	-2.422236	3.144377	-0.502352
C	-1.930988	-3.854003	-0.174008
C	3.786585	-1.145788	-1.055662
C	4.000458	-2.287053	-0.090986
H	1.967061	-0.333698	1.721839
H	0.342451	0.138417	2.204803
H	-3.230005	1.640178	0.810143
H	-3.624120	1.395730	-0.896967
H	-3.422854	-3.027523	-1.493840
H	-3.653189	-2.618374	0.209676
H	2.068952	3.883510	-0.141370
H	0.640468	3.334881	-1.025250
H	2.231869	3.236195	-1.782408
H	-1.659826	3.478509	0.200178
H	-3.284376	3.804623	-0.406875
H	-2.035797	3.244543	-1.516575
H	-1.453921	-3.633414	0.780734
H	-1.155593	-3.992873	-0.926975
H	-2.466342	-4.797633	-0.065152
H	4.736421	-0.759114	-1.429778
H	3.195305	-1.465305	-1.915780
H	4.550972	-3.084102	-0.590014
H	4.581083	-1.977653	0.777953
H	3.053608	-2.703971	0.253244

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	1.819477
S1	P3	2.085813
S2	P3	1.921496
P3	O4	1.598824
P3	O5	1.603041
O4	C12	1.436822
O5	C13	1.433300
O6	C18	1.431946
O6	C15	1.326825
O7	C11	1.205681
O8	C15	1.199606
N9	C14	1.459826
N9	C11	1.391501
N9	C15	1.389630
C10	C11	1.517067
C10	H20	1.087289
C10	H21	1.090547
C12	H22	1.092191
C12	C16	1.508188
C12	H23	1.092821
C13	C17	1.511903
C13	H24	1.089430
C13	H25	1.092168
C14	H26	1.087616
C14	H27	1.088169
C14	H28	1.082874
C16	H31	1.089962
C16	H30	1.090104
C16	H29	1.089248
C17	H32	1.089855
C17	H34	1.090363
C17	H33	1.089716
C18	H36	1.091561
C18	H35	1.091635
C18	C19	1.509578
C19	H38	1.089912
C19	H39	1.090339
C19	H37	1.089670

Total SCF energy

	Value	Units
Total Energy	-1961.97207224	Eh
Nuclear Repulsion	2162.42291707	Eh
Electronic Energy	-4124.39498931	Eh
One Electron Energy	-7001.95340587	Eh
Two Electron Energy	2877.55841656	Eh
Potential Energy	-3918.39273980	Eh
Kinetic Energy	1956.42066756	Eh
Virial Ratio	2.00283753
Dispersion correction	-0.020871878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.46466	-2.20847	0.25619
y	-3.14103	2.26723	-0.87380
z	-5.48112	4.95239	-0.52873
μ [Debye]			2.67640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97207224	Eh
Final Single Point Energy	-1961.99294412
Nuclear Repulsion	2162.42291707	Eh
Dispersion correction	-0.020871878	Eh

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