Mecarbam_CONF172_gas

Title:	Mecarbam_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382552
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_CONF172_gas
S	-1.523528	0.063932	-1.702971
S	-0.893063	-0.633456	1.555028
P	-2.260057	-0.301933	0.236341
O	-3.315256	0.868870	0.465231
O	-3.341208	-1.465556	0.048105
O	4.096015	0.129783	0.285779
O	0.192817	2.138600	-0.551215
O	2.863047	-0.759974	-1.351786
N	2.092999	1.016371	-0.104938
C	0.259752	-0.072202	-1.433991
C	0.823124	1.122689	-0.680854
C	-2.987800	2.264876	0.443829
C	-3.035495	-2.837364	0.300749
C	2.478643	2.036759	0.868080
C	3.007232	0.042586	-0.467115
C	-2.439729	2.746113	1.768154
C	-2.141894	-3.450517	-0.754961
C	5.157214	-0.788904	0.009836
C	6.289252	-0.471932	0.957306
H	0.696465	-0.130316	-2.431812
H	0.485446	-1.010775	-0.936227
H	-3.928779	2.763347	0.211713
H	-2.289555	2.473781	-0.367829
H	-4.004120	-3.335876	0.321414
H	-2.583868	-2.937291	1.290608
H	1.631822	2.690452	1.035377
H	3.310782	2.637414	0.505214
H	2.757594	1.575516	1.811990
H	-3.119137	2.514323	2.587593
H	-2.313681	3.828423	1.729455
H	-1.470764	2.302274	1.987208
H	-1.133803	-3.037583	-0.718137
H	-2.540579	-3.296955	-1.756793
H	-2.062606	-4.524039	-0.581003
H	5.474425	-0.687789	-1.030152
H	4.803414	-1.812823	0.146820
H	5.984242	-0.580680	1.997648
H	7.115216	-1.159581	0.778030
H	6.661580	0.541763	0.812603

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	2.106481
S1	C10	1.808582
S2	P3	1.928086
P3	O4	1.592675
P3	O5	1.599481
O4	C12	1.434057
O5	C13	1.427987
O6	C15	1.326613
O6	C18	1.430480
O7	C11	1.202567
O8	C15	1.203135
N9	C15	1.383926
N9	C11	1.398415
N9	C14	1.461738
C10	C11	1.520647
C10	H20	1.090753
C10	H21	1.086106
C12	H23	1.090860
C12	H22	1.089859
C12	C16	1.511889
C13	H25	1.092599
C13	H24	1.089576
C13	C17	1.512945
C14	H27	1.088537
C14	H28	1.086980
C14	H26	1.082778
C16	H30	1.090312
C16	H29	1.089404
C16	H31	1.088058
C17	H34	1.090412
C17	H33	1.089127
C17	H32	1.090008
C18	C19	1.509861
C18	H36	1.091947
C18	H35	1.091981
C19	H38	1.089595
C19	H37	1.089573
C19	H39	1.089562

Total SCF energy

	Value	Units
Total Energy	-1961.97308190	Eh
Nuclear Repulsion	2115.47479069	Eh
Electronic Energy	-4077.44787259	Eh
One Electron Energy	-6908.76740965	Eh
Two Electron Energy	2831.31953706	Eh
Potential Energy	-3918.38118562	Eh
Kinetic Energy	1956.40810372	Eh
Virial Ratio	2.00284449
Dispersion correction	-0.019832826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.16475	-13.77034	1.39441
y	-1.19492	1.03915	-0.15577
z	6.54753	-6.38806	0.15947
μ [Debye]			3.58931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9730819	Eh
Final Single Point Energy	-1961.99291473
Nuclear Repulsion	2115.47479069	Eh
Dispersion correction	-0.019832826	Eh

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