Mecarbam_CONF950_gas

Title:	Mecarbam_CONF950_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382458
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_CONF950_gas
S	0.262639	-1.171741	0.450200
S	-2.766218	-0.365825	1.811273
P	-1.727379	-0.593613	0.210643
O	-1.597012	0.678738	-0.745766
O	-2.214385	-1.728012	-0.814333
O	3.750709	0.842187	-1.072259
O	0.449306	2.313224	1.581128
O	3.159201	-0.504628	0.610217
N	2.075302	1.492808	0.242757
C	0.751448	-0.015875	1.768640
C	1.082695	1.354976	1.219661
C	-2.663221	1.622329	-0.924929
C	-2.631686	-3.013260	-0.328977
C	2.137797	2.755539	-0.487685
C	3.009980	0.506729	-0.024029
C	-2.068479	3.001066	-1.074772
C	-4.137696	-3.126629	-0.328513
C	4.743656	-0.096556	-1.500558
C	4.150252	-1.218785	-2.324160
H	1.584100	-0.478639	2.290117
H	-0.079448	0.103444	2.464057
H	-3.341072	1.587665	-0.069067
H	-3.224879	1.332593	-1.815596
H	-2.234818	-3.194959	0.673588
H	-2.180613	-3.746837	-0.998067
H	2.005340	2.589533	-1.554279
H	3.087496	3.260668	-0.322523
H	1.342144	3.397642	-0.130719
H	-1.381894	3.050674	-1.919642
H	-1.534431	3.293575	-0.171858
H	-2.865569	3.723947	-1.248624
H	-4.428346	-4.130314	-0.016537
H	-4.548272	-2.952008	-1.322455
H	-4.581995	-2.414867	0.365516
H	5.288761	-0.486716	-0.640090
H	5.433722	0.497623	-2.097858
H	3.481640	-1.843171	-1.734722
H	3.602066	-0.832691	-3.183059
H	4.953752	-1.853074	-2.699712

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	1.820232
S1	P3	2.086095
S2	P3	1.921741
P3	O5	1.604560
P3	O4	1.597057
O4	C12	1.435014
O5	C13	1.435818
O6	C15	1.326649
O6	C18	1.431999
O7	C11	1.204192
O8	C15	1.203070
N9	C15	1.384612
N9	C11	1.399503
N9	C14	1.460117
C10	H20	1.086001
C10	C11	1.513385
C10	H21	1.090060
C12	H22	1.092329
C12	C16	1.509002
C12	H23	1.092105
C13	C17	1.510271
C13	H25	1.090543
C13	H24	1.093460
C14	H28	1.082952
C14	H27	1.088284
C14	H26	1.087532
C16	H29	1.089801
C16	H31	1.090016
C16	H30	1.089047
C17	H34	1.088891
C17	H32	1.090500
C17	H33	1.089489
C18	H36	1.089040
C18	H35	1.090766
C18	C19	1.513224
C19	H39	1.090401
C19	H38	1.089626
C19	H37	1.088273

Total SCF energy

	Value	Units
Total Energy	-1961.97400241	Eh
Nuclear Repulsion	2130.54065399	Eh
Electronic Energy	-4092.51465640	Eh
One Electron Energy	-6938.73476890	Eh
Two Electron Energy	2846.22011251	Eh
Potential Energy	-3918.39414279	Eh
Kinetic Energy	1956.42014039	Eh
Virial Ratio	2.00283879
Dispersion correction	-0.019606748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.76318	-0.88355	0.87964
y	1.39978	-1.52041	-0.12063
z	-14.22396	12.69659	-1.52736
μ [Debye]			4.49054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97400241	Eh
Final Single Point Energy	-1961.99360916
Nuclear Repulsion	2130.54065399	Eh
Dispersion correction	-0.019606748	Eh

Report data

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